3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

C27H22Cl2N6O2 — CID 135460700

About 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (PubChem CID 135460700) has the molecular formula C27H22Cl2N6O2 and a molecular weight of 533.42 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
• PubChem CID: 135460700
• Molecular Formula: C27H22Cl2N6O2
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.12
• IUPAC Name: 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
• SMILES: N#CC(C(=O)c1nc(N2CCC(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccc(Cl)cc2c(=O)[nH]1
• InChI: InChI=1S/C27H22Cl2N6O2/c28-18-6-7-22-19(13-18)26(37)34-25(32-22)20(14-30)24(36)23-21(29)15-31-27(33-23)35-10-8-17(9-11-35)12-16-4-2-1-3-5-16/h1-7,13,15,17,20H,8-12H2,(H,32,34,37)
• InChIKey: XPPIEGAIZNGCCZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?

The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (CID 135460700) is 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.

What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?

The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1nc(N2CCC(Cc3ccccc3)CC2)ncc1Cl)c1nc2ccc(Cl)cc2c(=O)[nH]1.

What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?

The InChIKey is XPPIEGAIZNGCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O2/c28-18-6-7-22-19(13-18)26(37)34-25(32-22)20(14-30)24(36)23-21(29)15-31-27(33-23)35-10-8-17(9-11-35)12-16-4-2-1-3-5-16/h1-7,13,15,17,20H,8-12H2,(H,32,34,37).

What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?

3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile has a molecular weight of 533.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 135460700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).