N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C23H33N7O2 — CID 168747641

About N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 168747641) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 168747641
• Molecular Formula: C23H33N7O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.27
• IUPAC Name: N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CN(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)[C@H]1CCC[C@@H](N)C1
• InChI: InChI=1S/C23H33N7O2/c1-28(20-4-2-3-18(24)15-20)16-17-5-7-19(8-6-17)30-12-9-21(27-23(30)32)26-22(31)29-13-10-25-11-14-29/h5-9,12,18,20,25H,2-4,10-11,13-16,24H2,1H3,(H,26,27,31,32)/t18-,20+/m1/s1
• InChIKey: YKIXEJKFPCAUSY-QUCCMNQESA-N
• XLogP: 1.37
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 168747641) is N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CN(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)[C@H]1CCC[C@@H](N)C1.

What is the InChIKey of N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is YKIXEJKFPCAUSY-QUCCMNQESA-N. The full InChI is InChI=1S/C23H33N7O2/c1-28(20-4-2-3-18(24)15-20)16-17-5-7-19(8-6-17)30-12-9-21(27-23(30)32)26-22(31)29-13-10-25-11-14-29/h5-9,12,18,20,25H,2-4,10-11,13-16,24H2,1H3,(H,26,27,31,32)/t18-,20+/m1/s1.

What are the key properties of N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 168747641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).