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

C25H33ClN6O4 — CID 118313579

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H33ClN6O4/c26-21-9-16(1-2-17(21)14-33)11-28-23-20(24(35)27-3-4-31-5-7-36-8-6-31)12-29-25(30-23)32-13-18-10-19(18)22(32)15-34/h1-2,9,12,18-19,22,33-34H,3-8,10-11,13-15H2,(H,27,35)(H,28,29,30)
InChIKeyDIZHMRRXDYSUFP-UHFFFAOYSA-N
MW517.03 g/mol
LogP1.11
Rot. Bonds10

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

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide (PubChem CID 118313579) has the molecular formula C25H33ClN6O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
PubChem CID118313579
Molecular FormulaC25H33ClN6O4
Molecular Weight517.03 g/mol
Exact Mass516.23
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H33ClN6O4/c26-21-9-16(1-2-17(21)14-33)11-28-23-20(24(35)27-3-4-31-5-7-36-8-6-31)12-29-25(30-23)32-13-18-10-19(18)22(32)15-34/h1-2,9,12,18-19,22,33-34H,3-8,10-11,13-15H2,(H,27,35)(H,28,29,30)
InChIKeyDIZHMRRXDYSUFP-UHFFFAOYSA-N
XLogP1.11
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide (CID 118313579) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide is O=C(NCCN1CCOCC1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is DIZHMRRXDYSUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O4/c26-21-9-16(1-2-17(21)14-33)11-28-23-20(24(35)27-3-4-31-5-7-36-8-6-31)12-29-25(30-23)32-13-18-10-19(18)22(32)15-34/h1-2,9,12,18-19,22,33-34H,3-8,10-11,13-15H2,(H,27,35)(H,28,29,30).
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).