N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride

C27H41ClN8O3 — CID 154997530

About N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154997530) has the molecular formula C27H41ClN8O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154997530
• Molecular Formula: C27H41ClN8O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)N)CC3)nc2=O)cc1)C1CCC(N)CC1.Cl
• InChI: InChI=1S/C27H40N8O3.ClH/c1-3-32(22-10-6-21(29)7-11-22)18-20-4-8-23(9-5-20)35-13-12-24(31-27(35)38)30-26(37)34-16-14-33(15-17-34)25(36)19(2)28;/h4-5,8-9,12-13,19,21-22H,3,6-7,10-11,14-18,28-29H2,1-2H3,(H,30,31,37,38);1H
• InChIKey: HLRIFLMFDMJMCS-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154997530) is N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride is CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)N)CC3)nc2=O)cc1)C1CCC(N)CC1.Cl.

What is the InChIKey of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride?

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

What are the key properties of N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 561.13 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154997530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).