2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C100H110Cl4N20O12 — CID 159003764

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)CC1.Cc1ccc(CNC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)cc1.Cc1cnc(CNC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)cn1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H27ClN4O3.C25H27ClN6O3.C25H31ClN4O3.C24H25ClN6O3/c1-16-2-4-17(5-3-16)10-28-24(33)22-11-29-26(31-12-20-9-21(20)13-31)30-25(22)34-15-18-6-7-19(14-32)23(27)8-18;26-20-12-17(2-3-18(20)15-33)16-35-23-19(22(34)29-14-21-27-8-1-9-28-21)13-30-24(31-23)32-10-6-25(4-5-25)7-11-32;1-15-2-6-20(7-3-15)28-23(32)21-10-27-25(30-11-18-9-19(18)12-30)29-24(21)33-14-16-4-5-17(13-31)22(26)8-16;1-14-6-27-19(7-26-14)8-28-22(33)20-9-29-24(31-10-17-5-18(17)11-31)30-23(20)34-13-15-2-3-16(12-32)21(25)4-15/h2-8,11,20-21,32H,9-10,12-15H2,1H3,(H,28,33);1-3,8-9,12-13,33H,4-7,10-11,14-16H2,(H,29,34);4-5,8,10,15,18-20,31H,2-3,6-7,9,11-14H2,1H3,(H,28,32);2-4,6-7,9,17-18,32H,5,8,10-13H2,1H3,(H,28,33)
InChIKeyJRQWJOJJMKCNTA-UHFFFAOYSA-N
MW1925.92 g/mol
LogP13.85
Rot. Bonds31

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 159003764) has the molecular formula C100H110Cl4N20O12 and a molecular weight of 1925.92 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID159003764
Molecular FormulaC100H110Cl4N20O12
Molecular Weight1925.92 g/mol
Exact Mass1922.74
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)CC1.Cc1ccc(CNC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)cc1.Cc1cnc(CNC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)cn1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H27ClN4O3.C25H27ClN6O3.C25H31ClN4O3.C24H25ClN6O3/c1-16-2-4-17(5-3-16)10-28-24(33)22-11-29-26(31-12-20-9-21(20)13-31)30-25(22)34-15-18-6-7-19(14-32)23(27)8-18;26-20-12-17(2-3-18(20)15-33)16-35-23-19(22(34)29-14-21-27-8-1-9-28-21)13-30-24(31-23)32-10-6-25(4-5-25)7-11-32;1-15-2-6-20(7-3-15)28-23(32)21-10-27-25(30-11-18-9-19(18)12-30)29-24(21)33-14-16-4-5-17(13-31)22(26)8-16;1-14-6-27-19(7-26-14)8-28-22(33)20-9-29-24(31-10-17-5-18(17)11-31)30-23(20)34-13-15-2-3-16(12-32)21(25)4-15/h2-8,11,20-21,32H,9-10,12-15H2,1H3,(H,28,33);1-3,8-9,12-13,33H,4-7,10-11,14-16H2,(H,29,34);4-5,8,10,15,18-20,31H,2-3,6-7,9,11-14H2,1H3,(H,28,32);2-4,6-7,9,17-18,32H,5,8,10-13H2,1H3,(H,28,33)
InChIKeyJRQWJOJJMKCNTA-UHFFFAOYSA-N
XLogP13.85
TPSA401.88 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001925.92
LogP ≤ 513.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 159003764) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CC1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)CC1.Cc1ccc(CNC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)cc1.Cc1cnc(CNC(=O)c2cnc(N3CC4CC4C3)nc2OCc2ccc(CO)c(Cl)c2)cn1.O=C(NCc1ncccn1)c1cnc(N2CCC3(CC2)CC3)nc1OCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is JRQWJOJJMKCNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3.C25H27ClN6O3.C25H31ClN4O3.C24H25ClN6O3/c1-16-2-4-17(5-3-16)10-28-24(33)22-11-29-26(31-12-20-9-21(20)13-31)30-25(22)34-15-18-6-7-19(14-32)23(27)8-18;26-20-12-17(2-3-18(20)15-33)16-35-23-19(22(34)29-14-21-27-8-1-9-28-21)13-30-24(31-23)32-10-6-25(4-5-25)7-11-32;1-15-2-6-20(7-3-15)28-23(32)21-10-27-25(30-11-18-9-19(18)12-30)29-24(21)33-14-16-4-5-17(13-31)22(26)8-16;1-14-6-27-19(7-26-14)8-28-22(33)20-9-29-24(31-10-17-5-18(17)11-31)30-23(20)34-13-15-2-3-16(12-32)21(25)4-15/h2-8,11,20-21,32H,9-10,12-15H2,1H3,(H,28,33);1-3,8-9,12-13,33H,4-7,10-11,14-16H2,(H,29,34);4-5,8,10,15,18-20,31H,2-3,6-7,9,11-14H2,1H3,(H,28,32);2-4,6-7,9,17-18,32H,5,8,10-13H2,1H3,(H,28,33).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 1925.92 g/mol, XLogP of 13.85, 31 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 159003764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).