N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C22H31N7O2 — CID 168747756

About N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 168747756) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 168747756
• Molecular Formula: C22H31N7O2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.25
• IUPAC Name: N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: NC[C@H]1CCN(CCc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1
• InChI: InChI=1S/C22H31N7O2/c23-15-18-6-11-27(16-18)10-5-17-1-3-19(4-2-17)29-12-7-20(26-22(29)31)25-21(30)28-13-8-24-9-14-28/h1-4,7,12,18,24H,5-6,8-11,13-16,23H2,(H,25,26,30,31)/t18-/m1/s1
• InChIKey: BQHREXMZKKYELC-GOSISDBHSA-N
• XLogP: 0.49
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 168747756) is N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is NC[C@H]1CCN(CCc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1.

What is the InChIKey of N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is BQHREXMZKKYELC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N7O2/c23-15-18-6-11-27(16-18)10-5-17-1-3-19(4-2-17)29-12-7-20(26-22(29)31)25-21(30)28-13-8-24-9-14-28/h1-4,7,12,18,24H,5-6,8-11,13-16,23H2,(H,25,26,30,31)/t18-/m1/s1.

What are the key properties of N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 168747756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).