4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C24H32ClN5O4 — CID 118313543

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H32ClN5O4/c25-21-10-15(3-4-16(21)13-31)11-26-22-20(23(34)28-17-5-7-19(33)8-6-17)12-27-24(29-22)30-9-1-2-18(30)14-32/h3-4,10,12,17-19,31-33H,1-2,5-9,11,13-14H2,(H,28,34)(H,26,27,29)/t17?,18-,19?/m0/s1
InChIKeyGNCNWVKYTZRFOV-XBMUEBEBSA-N
MW490.00 g/mol
LogP2.23
Rot. Bonds8

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 118313543) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID118313543
Molecular FormulaC24H32ClN5O4
Molecular Weight490.00 g/mol
Exact Mass489.21
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C24H32ClN5O4/c25-21-10-15(3-4-16(21)13-31)11-26-22-20(23(34)28-17-5-7-19(33)8-6-17)12-27-24(29-22)30-9-1-2-18(30)14-32/h3-4,10,12,17-19,31-33H,1-2,5-9,11,13-14H2,(H,28,34)(H,26,27,29)/t17?,18-,19?/m0/s1
InChIKeyGNCNWVKYTZRFOV-XBMUEBEBSA-N
XLogP2.23
TPSA130.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide
CID 118720076
N-(trans-4-hydroxycyclohexan-1-yl)-4-((3-chloro-4-methoxybenzyl)amino)-2-((s)-2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine formamide
CID 118158010
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 118313578
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-fluoro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 118313592
N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-2-phenylpyrimidine-5-carboxamide
CID 139003689
N-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-phenylpyrimidine-5-carboxamide
CID 139010130
2-(3-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide
CID 69786907
4-[(3-chloro-4-methylphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 90132712
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 117606026
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 117606043
2-(4-azaspiro[2.4]heptan-4-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 117606068

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 118313543) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is O=C(NC1CCC(O)CC1)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is GNCNWVKYTZRFOV-XBMUEBEBSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c25-21-10-15(3-4-16(21)13-31)11-26-22-20(23(34)28-17-5-7-19(33)8-6-17)12-27-24(29-22)30-9-1-2-18(30)14-32/h3-4,10,12,17-19,31-33H,1-2,5-9,11,13-14H2,(H,28,34)(H,26,27,29)/t17?,18-,19?/m0/s1.
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 2.23, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).