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

C42H47Cl2N7O8 — CID 158734863

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid (PubChem CID 158734863) has the molecular formula C42H47Cl2N7O8 and a molecular weight of 848.78 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid
• PubChem CID: 158734863
• Molecular Formula: C42H47Cl2N7O8
• Molecular Weight: 848.78 g/mol
• Exact Mass: 847.29
• IUPAC Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid
• SMILES: O=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)nc1OCc1ccc(CO)c(Cl)c1
• InChI: InChI=1S/C24H29ClN4O4.C18H18ClN3O4/c25-21-7-14(1-2-15(21)12-30)13-33-23-20(22(32)27-18-3-5-19(31)6-4-18)9-26-24(28-23)29-10-16-8-17(16)11-29;19-15-3-10(1-2-11(15)8-23)9-26-16-14(17(24)25)5-20-18(21-16)22-6-12-4-13(12)7-22/h1-2,7,9,16-19,30-31H,3-6,8,10-13H2,(H,27,32);1-3,5,12-13,23H,4,6-9H2,(H,24,25)
• InChIKey: ILOBVGUZXHQMKU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 203.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid (CID 158734863) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid is O=C(NC1CCC(O)CC1)c1cnc(N2CC3CC3C2)nc1OCc1ccc(CO)c(Cl)c1.O=C(O)c1cnc(N2CC3CC3C2)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-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?

The InChIKey is ILOBVGUZXHQMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4.C18H18ClN3O4/c25-21-7-14(1-2-15(21)12-30)13-33-23-20(22(32)27-18-3-5-19(31)6-4-18)9-26-24(28-23)29-10-16-8-17(16)11-29;19-15-3-10(1-2-11(15)8-23)9-26-16-14(17(24)25)5-20-18(21-16)22-6-12-4-13(12)7-22/h1-2,7,9,16-19,30-31H,3-6,8,10-13H2,(H,27,32);1-3,5,12-13,23H,4,6-9H2,(H,24,25).

What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid?

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid has a molecular weight of 848.78 g/mol, XLogP of 5.05, 13 rotatable bonds, 5 hydrogen bond donors, and 13 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-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158734863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).