1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one

C28H36Cl2N4O2 — CID 147567227

About 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one

1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one (PubChem CID 147567227) has the molecular formula C28H36Cl2N4O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one
• PubChem CID: 147567227
• Molecular Formula: C28H36Cl2N4O2
• Molecular Weight: 531.53 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one
• SMILES: CCC(=O)C1CCN(C2CCN(C(=O)c3ncnc(CCCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1
• InChI: InChI=1S/C28H36Cl2N4O2/c1-3-26(35)21-9-13-33(14-10-21)22-11-15-34(16-12-22)28(36)27-19(2)25(31-18-32-27)6-4-5-20-7-8-23(29)24(30)17-20/h7-8,17-18,21-22H,3-6,9-16H2,1-2H3
• InChIKey: FTUXQIMWRVNXEZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one (CID 147567227) is 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one is CCC(=O)C1CCN(C2CCN(C(=O)c3ncnc(CCCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1.

What is the InChIKey of 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one?

The InChIKey is FTUXQIMWRVNXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O2/c1-3-26(35)21-9-13-33(14-10-21)22-11-15-34(16-12-22)28(36)27-19(2)25(31-18-32-27)6-4-5-20-7-8-23(29)24(30)17-20/h7-8,17-18,21-22H,3-6,9-16H2,1-2H3.

What are the key properties of 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one?

1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one has a molecular weight of 531.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 147567227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).