4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

C25H32ClN5O4 — CID 118313581

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H32ClN5O4/c26-21-7-14(1-2-15(21)12-32)9-27-23-20(24(35)29-17-3-5-18(34)6-4-17)10-28-25(30-23)31-11-16-8-19(16)22(31)13-33/h1-2,7,10,16-19,22,32-34H,3-6,8-9,11-13H2,(H,29,35)(H,27,28,30)
InChIKeyVOPHNVCNGKRIHM-UHFFFAOYSA-N
MW502.02 g/mol
LogP2.08
Rot. Bonds8

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (PubChem CID 118313581) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
PubChem CID118313581
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H32ClN5O4/c26-21-7-14(1-2-15(21)12-32)9-27-23-20(24(35)29-17-3-5-18(34)6-4-17)10-28-25(30-23)31-11-16-8-19(16)22(31)13-33/h1-2,7,10,16-19,22,32-34H,3-6,8-9,11-13H2,(H,29,35)(H,27,28,30)
InChIKeyVOPHNVCNGKRIHM-UHFFFAOYSA-N
XLogP2.08
TPSA130.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (CID 118313581) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is O=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is VOPHNVCNGKRIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c26-21-7-14(1-2-15(21)12-32)9-27-23-20(24(35)29-17-3-5-18(34)6-4-17)10-28-25(30-23)31-11-16-8-19(16)22(31)13-33/h1-2,7,10,16-19,22,32-34H,3-6,8-9,11-13H2,(H,29,35)(H,27,28,30).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 502.02 g/mol, XLogP of 2.08, 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-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).