(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H26BrN3O2S — CID 1302560

About (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1302560) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 1302560
• Molecular Formula: C23H26BrN3O2S
• Molecular Weight: 488.45 g/mol
• Exact Mass: 487.09
• IUPAC Name: (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Br)ccc2OC(C)C)NC(=S)N1
• InChI: InChI=1S/C23H26BrN3O2S/c1-12(2)29-19-9-7-16(24)11-18(19)21-20(15(5)25-23(30)27-21)22(28)26-17-8-6-13(3)14(4)10-17/h6-12,21H,1-5H3,(H,26,28)(H2,25,27,30)/t21-/m1/s1
• InChIKey: AJVCQKLVVWXSFR-OAQYLSRUSA-N
• XLogP: 5.28
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1302560) is (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Br)ccc2OC(C)C)NC(=S)N1.

What is the InChIKey of (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is AJVCQKLVVWXSFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-12(2)29-19-9-7-16(24)11-18(19)21-20(15(5)25-23(30)27-21)22(28)26-17-8-6-13(3)14(4)10-17/h6-12,21H,1-5H3,(H,26,28)(H2,25,27,30)/t21-/m1/s1.

What are the key properties of (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 488.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1302560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).