6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C28H24N4O4S — CID 127031938

About 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 127031938) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 127031938
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)C(c2ccc(C)cc2)NC(=S)N1
• InChI: InChI=1S/C28H24N4O4S/c1-17-6-9-21(10-7-17)26-25(18(2)29-28(37)31-26)27(34)30-22-13-11-20(12-14-22)24(33)15-8-19-4-3-5-23(16-19)32(35)36/h3-16,26H,1-2H3,(H,30,34)(H2,29,31,37)/b15-8+
• InChIKey: QKYPLKRTLUWZDQ-OVCLIPMQSA-N
• XLogP: 5.23
• TPSA: 113.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 127031938) is 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)C(c2ccc(C)cc2)NC(=S)N1.

What is the InChIKey of 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is QKYPLKRTLUWZDQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-17-6-9-21(10-7-17)26-25(18(2)29-28(37)31-26)27(34)30-22-13-11-20(12-14-22)24(33)15-8-19-4-3-5-23(16-19)32(35)36/h3-16,26H,1-2H3,(H,30,34)(H2,29,31,37)/b15-8+.

What are the key properties of 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 127031938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).