(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C23H22Cl3N5O2 — CID 167416531

About (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416531) has the molecular formula C23H22Cl3N5O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 167416531
• Molecular Formula: C23H22Cl3N5O2
• Molecular Weight: 506.82 g/mol
• Exact Mass: 505.08
• IUPAC Name: (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(Cl)nc1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C23H22Cl3N5O2/c1-12(2)28-23-29-19-11-30(21(32)14-4-6-17(24)18(25)9-14)13(3)8-16(19)22(33)31(23)15-5-7-20(26)27-10-15/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,29)/t13-/m1/s1
• InChIKey: GMFUSPIKSPCJRP-CYBMUJFWSA-N
• XLogP: 4.99
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416531) is (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(Cl)nc1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is GMFUSPIKSPCJRP-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2/c1-12(2)28-23-29-19-11-30(21(32)14-4-6-17(24)18(25)9-14)13(3)8-16(19)22(33)31(23)15-5-7-20(26)27-10-15/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,29)/t13-/m1/s1.

What are the key properties of (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 506.82 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).