4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one

C21H29N5O — CID 154651016

About 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one (PubChem CID 154651016) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one
• PubChem CID: 154651016
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one
• SMILES: CCC(Cc1ccc(-n2ccc(N)nc2=O)cc1)N1C[C@@H]2C(CNC)[C@@H]2C1
• InChI: InChI=1S/C21H29N5O/c1-3-15(25-12-18-17(11-23-2)19(18)13-25)10-14-4-6-16(7-5-14)26-9-8-20(22)24-21(26)27/h4-9,15,17-19,23H,3,10-13H2,1-2H3,(H2,22,24,27)/t15?,17?,18-,19+
• InChIKey: CPNGUEDSWDCWDS-XPYVTTBUSA-N
• XLogP: 1.53
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one (CID 154651016) is 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one is CCC(Cc1ccc(-n2ccc(N)nc2=O)cc1)N1C[C@@H]2C(CNC)[C@@H]2C1.

What is the InChIKey of 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one?

The InChIKey is CPNGUEDSWDCWDS-XPYVTTBUSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-15(25-12-18-17(11-23-2)19(18)13-25)10-14-4-6-16(7-5-14)26-9-8-20(22)24-21(26)27/h4-9,15,17-19,23H,3,10-13H2,1-2H3,(H2,22,24,27)/t15?,17?,18-,19+.

What are the key properties of 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one?

4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one has a molecular weight of 367.50 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 154651016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).