N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C27H40N8O3 — CID 154652626

About N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154652626) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154652626
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)ccc1CNC1CCC(N)CC1
• InChI: InChI=1S/C27H40N8O3/c1-18-16-22(9-4-19(18)17-30-21-7-5-20(28)6-8-21)35-11-10-23(32-26(35)38)31-25(37)34-14-12-33(13-15-34)24(36)27(2,3)29/h4,9-11,16,20-21,30H,5-8,12-15,17,28-29H2,1-3H3,(H,31,32,37,38)
• InChIKey: VIKPPYVLHKRSHZ-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 151.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154652626) is N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)ccc1CNC1CCC(N)CC1.

What is the InChIKey of N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is VIKPPYVLHKRSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-18-16-22(9-4-19(18)17-30-21-7-5-20(28)6-8-21)35-11-10-23(32-26(35)38)31-25(37)34-14-12-33(13-15-34)24(36)27(2,3)29/h4,9-11,16,20-21,30H,5-8,12-15,17,28-29H2,1-3H3,(H,31,32,37,38).

What are the key properties of N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154652626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).