N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide

C27H30ClN5O2 — CID 118313575

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide (PubChem CID 118313575) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide
• PubChem CID: 118313575
• Molecular Formula: C27H30ClN5O2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide
• SMILES: CC1(C)C2CN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC21
• InChI: InChI=1S/C27H30ClN5O2/c1-27(2)21-14-33(15-22(21)27)26-31-13-20(25(35)30-11-17-6-4-3-5-7-17)24(32-26)29-12-18-8-9-19(16-34)23(28)10-18/h3-10,13,21-22,34H,11-12,14-16H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: RITFLALEMABWDD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide?

The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide (CID 118313575) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide?

The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide is CC1(C)C2CN(c3ncc(C(=O)NCc4ccccc4)c(NCc4ccc(CO)c(Cl)c4)n3)CC21.

What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide?

The InChIKey is RITFLALEMABWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-27(2)21-14-33(15-22(21)27)26-31-13-20(25(35)30-11-17-6-4-3-5-7-17)24(32-26)29-12-18-8-9-19(16-34)23(28)10-18/h3-10,13,21-22,34H,11-12,14-16H2,1-2H3,(H,30,35)(H,29,31,32).

What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide?

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).