N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H17F2N3O3S — CID 2908206

About N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2908206) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 2908206
• Molecular Formula: C19H17F2N3O3S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.10
• IUPAC Name: N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(F)c(F)c2)ccc1O
• InChI: InChI=1S/C19H17F2N3O3S/c1-9-16(18(26)23-11-4-5-12(20)13(21)8-11)17(24-19(28)22-9)10-3-6-14(25)15(7-10)27-2/h3-8,17,25H,1-2H3,(H,23,26)(H2,22,24,28)
• InChIKey: IBXZQZMZSYAZHN-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 82.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
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 N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2908206) is N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(F)c(F)c2)ccc1O.

What is the InChIKey of N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is IBXZQZMZSYAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c1-9-16(18(26)23-11-4-5-12(20)13(21)8-11)17(24-19(28)22-9)10-3-6-14(25)15(7-10)27-2/h3-8,17,25H,1-2H3,(H,23,26)(H2,22,24,28).

What are the key properties of N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2908206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).