N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C26H23ClFN3O2S — CID 2973751

About N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2973751) has the molecular formula C26H23ClFN3O2S and a molecular weight of 496.01 g/mol. Its IUPAC name is N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 2973751
• Molecular Formula: C26H23ClFN3O2S
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.12
• IUPAC Name: N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCc2ccccc2)C(c2ccc(OCc3c(F)cccc3Cl)cc2)NC(=S)N1
• InChI: InChI=1S/C26H23ClFN3O2S/c1-16-23(25(32)29-14-17-6-3-2-4-7-17)24(31-26(34)30-16)18-10-12-19(13-11-18)33-15-20-21(27)8-5-9-22(20)28/h2-13,24H,14-15H2,1H3,(H,29,32)(H2,30,31,34)
• InChIKey: KPUQCSNHZZUZHD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.17
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 N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2973751) is N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2ccc(OCc3c(F)cccc3Cl)cc2)NC(=S)N1.

What is the InChIKey of N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is KPUQCSNHZZUZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2S/c1-16-23(25(32)29-14-17-6-3-2-4-7-17)24(31-26(34)30-16)18-10-12-19(13-11-18)33-15-20-21(27)8-5-9-22(20)28/h2-13,24H,14-15H2,1H3,(H,29,32)(H2,30,31,34).

What are the key properties of N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?

N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2973751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).