2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C26H32N4O3S — CID 4027356

About 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4027356) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4027356
• Molecular Formula: C26H32N4O3S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.22
• IUPAC Name: 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)Nc3c(C)cccc3C)c2)NC(=S)N1C
• InChI: InChI=1S/C26H32N4O3S/c1-15(2)14-33-24(31)21-18(5)30(6)26(34)29-23(21)19-11-8-12-20(13-19)27-25(32)28-22-16(3)9-7-10-17(22)4/h7-13,15,23H,14H2,1-6H3,(H,29,34)(H2,27,28,32)
• InChIKey: VUXUHGJATHOWKF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4027356) is 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)Nc3c(C)cccc3C)c2)NC(=S)N1C.

What is the InChIKey of 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is VUXUHGJATHOWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-15(2)14-33-24(31)21-18(5)30(6)26(34)29-23(21)19-11-8-12-20(13-19)27-25(32)28-22-16(3)9-7-10-17(22)4/h7-13,15,23H,14H2,1-6H3,(H,29,34)(H2,27,28,32).

What are the key properties of 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4027356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).