(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

C21H20F3N3OS — CID 11922933

IUPAC(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=S)N1C
InChIInChI=1S/C21H20F3N3OS/c1-12-6-4-5-7-16(12)25-19(28)17-13(2)27(3)20(29)26-18(17)14-8-10-15(11-9-14)21(22,23)24/h4-11,18H,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyMWKPUUJKURMOFR-GOSISDBHSA-N
MW419.47 g/mol
LogP4.79
Rot. Bonds3

About (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 11922933) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
PubChem CID11922933
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=S)N1C
InChIInChI=1S/C21H20F3N3OS/c1-12-6-4-5-7-16(12)25-19(28)17-13(2)27(3)20(29)26-18(17)14-8-10-15(11-9-14)21(22,23)24/h4-11,18H,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyMWKPUUJKURMOFR-GOSISDBHSA-N
XLogP4.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
(6R)-6-(4-methoxyphenyl)-3,4-dimethyl-N-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 1000116
2-methoxyethyl 3,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3656211
methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3946117
(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650830
(6R)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650834
(4S)-4-(4-fluorophenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1038174
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528765
N-(2-methylphenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 142445131
(6R)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 30201744
2-methoxyethyl 6-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4566009
(6S)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 9449376

Frequently Asked Questions

What is the IUPAC name of (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (CID 11922933) is (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=S)N1C.
What is the InChIKey of (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is MWKPUUJKURMOFR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-12-6-4-5-7-16(12)25-19(28)17-13(2)27(3)20(29)26-18(17)14-8-10-15(11-9-14)21(22,23)24/h4-11,18H,1-3H3,(H,25,28)(H,26,29)/t18-/m1/s1.
What are the key properties of (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11922933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).