(4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H22ClN3O2S — CID 7479056

IUPAC(4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-4-13-5-8-15(9-6-13)24-20(26)18-12(2)23-21(28)25-19(18)14-7-10-17(27-3)16(22)11-14/h5-11,19H,4H2,1-3H3,(H,24,26)(H2,23,25,28)/t19-/m1/s1
InChIKeyQJGBHNZXYBIKGO-LJQANCHMSA-N
MW415.95 g/mol
LogP4.34
Rot. Bonds5

About (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7479056) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7479056
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-4-13-5-8-15(9-6-13)24-20(26)18-12(2)23-21(28)25-19(18)14-7-10-17(27-3)16(22)11-14/h5-11,19H,4H2,1-3H3,(H,24,26)(H2,23,25,28)/t19-/m1/s1
InChIKeyQJGBHNZXYBIKGO-LJQANCHMSA-N
XLogP4.34
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.34
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

4-(4-ethylphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46802525
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460929
(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41056818
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
(4S)-4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989826
4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4128119
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908206

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7479056) is (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is QJGBHNZXYBIKGO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-4-13-5-8-15(9-6-13)24-20(26)18-12(2)23-21(28)25-19(18)14-7-10-17(27-3)16(22)11-14/h5-11,19H,4H2,1-3H3,(H,24,26)(H2,23,25,28)/t19-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7479056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).