3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C24H20FN3O2S — CID 45355712

IUPAC3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O2S/c1-15-21(23(30)26-18-5-3-2-4-6-18)22(16-7-13-20(29)14-8-16)27-24(31)28(15)19-11-9-17(25)10-12-19/h2-14,22,29H,1H3,(H,26,30)(H,27,31)
InChIKeyZTNRIMCZPFXIJC-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.88
Rot. Bonds4

About 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 45355712) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID45355712
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O2S/c1-15-21(23(30)26-18-5-3-2-4-6-18)22(16-7-13-20(29)14-8-16)27-24(31)28(15)19-11-9-17(25)10-12-19/h2-14,22,29H,1H3,(H,26,30)(H,27,31)
InChIKeyZTNRIMCZPFXIJC-UHFFFAOYSA-N
XLogP4.88
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994828
6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615230
(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994816
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994792
methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242802
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935201

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 45355712) is 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)NC(=S)N1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is ZTNRIMCZPFXIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-15-21(23(30)26-18-5-3-2-4-6-18)22(16-7-13-20(29)14-8-16)27-24(31)28(15)19-11-9-17(25)10-12-19/h2-14,22,29H,1H3,(H,26,30)(H,27,31).
What are the key properties of 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 45355712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).