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

C22H22Cl2N4O3S — CID 4648540

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

ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4648540) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 4648540
• Molecular Formula: C22H22Cl2N4O3S
• Molecular Weight: 493.42 g/mol
• Exact Mass: 492.08
• IUPAC Name: ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C22H22Cl2N4O3S/c1-4-31-20(29)18-12(2)28(3)22(32)27-19(18)13-6-5-7-14(10-13)25-21(30)26-15-8-9-16(23)17(24)11-15/h5-11,19H,4H2,1-3H3,(H,27,32)(H2,25,26,30)
• InChIKey: KUQAMWBQVFVTLJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.34
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 ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4648540) is ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is KUQAMWBQVFVTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-4-31-20(29)18-12(2)28(3)22(32)27-19(18)13-6-5-7-14(10-13)25-21(30)26-15-8-9-16(23)17(24)11-15/h5-11,19H,4H2,1-3H3,(H,27,32)(H2,25,26,30).

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

ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 493.42 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4648540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).