2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C25H24Cl3N5O3 — CID 167416464

About 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 167416464) has the molecular formula C25H24Cl3N5O3 and a molecular weight of 548.86 g/mol. Its IUPAC name is 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 167416464
• Molecular Formula: C25H24Cl3N5O3
• Molecular Weight: 548.86 g/mol
• Exact Mass: 547.09
• IUPAC Name: 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1Cl
• InChI: InChI=1S/C25H24Cl3N5O3/c1-13(2)30-25-31-21-12-32(23(35)14-4-7-18(26)20(28)10-14)9-8-17(21)24(36)33(25)15-5-6-16(19(27)11-15)22(34)29-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,29,34)(H,30,31)
• InChIKey: HBNTTXPPHANOLT-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 167416464) is 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1Cl.

What is the InChIKey of 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is HBNTTXPPHANOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N5O3/c1-13(2)30-25-31-21-12-32(23(35)14-4-7-18(26)20(28)10-14)9-8-17(21)24(36)33(25)15-5-6-16(19(27)11-15)22(34)29-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,29,34)(H,30,31).

What are the key properties of 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 548.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[7-(3,4-dichlorobenzoyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 167416464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).