(6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H27Cl3N6O2 — CID 155113047

About (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113047) has the molecular formula C28H27Cl3N6O2 and a molecular weight of 585.92 g/mol. Its IUPAC name is (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-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-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 155113047
• Molecular Formula: C28H27Cl3N6O2
• Molecular Weight: 585.92 g/mol
• Exact Mass: 584.13
• IUPAC Name: (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cnc(-c2ccc(-n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)c(Cl)c2)[nH]1
• InChI: InChI=1S/C28H27Cl3N6O2/c1-14(2)33-28-35-23-13-36(26(38)18-5-7-20(29)21(30)11-18)16(4)9-19(23)27(39)37(28)24-8-6-17(10-22(24)31)25-32-12-15(3)34-25/h5-8,10-12,14,16H,9,13H2,1-4H3,(H,32,34)(H,33,35)/t16-/m1/s1
• InChIKey: GVDSLRURHFUFEH-MRXNPFEDSA-N
• XLogP: 6.30
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.92
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-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-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113047) is (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-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-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-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-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1cnc(-c2ccc(-n3c(NC(C)C)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)c(Cl)c2)[nH]1.

What is the InChIKey of (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is GVDSLRURHFUFEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27Cl3N6O2/c1-14(2)33-28-35-23-13-36(26(38)18-5-7-20(29)21(30)11-18)16(4)9-19(23)27(39)37(28)24-8-6-17(10-22(24)31)25-32-12-15(3)34-25/h5-8,10-12,14,16H,9,13H2,1-4H3,(H,32,34)(H,33,35)/t16-/m1/s1.

What are the key properties of (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-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 585.92 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-chloro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-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 155113047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).