(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C26H23Cl2N5O4S2 — CID 163647546

About (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 163647546) has the molecular formula C26H23Cl2N5O4S2 and a molecular weight of 604.54 g/mol. Its IUPAC name is (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 163647546
• Molecular Formula: C26H23Cl2N5O4S2
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.06
• IUPAC Name: (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H]1Cc2c(nc(NCc3cscn3)n(-c3ccc(S(C)(=O)=O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H23Cl2N5O4S2/c1-15-9-20-23(12-32(15)24(34)16-3-8-21(27)22(28)10-16)31-26(29-11-17-13-38-14-30-17)33(25(20)35)18-4-6-19(7-5-18)39(2,36)37/h3-8,10,13-15H,9,11-12H2,1-2H3,(H,29,31)/t15-/m1/s1
• InChIKey: IJNOTTXQFQHNOL-OAHLLOKOSA-N
• XLogP: 4.60
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 163647546) is (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C[C@@H]1Cc2c(nc(NCc3cscn3)n(-c3ccc(S(C)(=O)=O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is IJNOTTXQFQHNOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23Cl2N5O4S2/c1-15-9-20-23(12-32(15)24(34)16-3-8-21(27)22(28)10-16)31-26(29-11-17-13-38-14-30-17)33(25(20)35)18-4-6-19(7-5-18)39(2,36)37/h3-8,10,13-15H,9,11-12H2,1-2H3,(H,29,31)/t15-/m1/s1.

What are the key properties of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 604.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-methylsulfonylphenyl)-2-(1,3-thiazol-4-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 163647546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).