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

C20H20ClN3O3S — CID 1306171

IUPAC(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClN3O3S/c1-11-16(19(25)23-13-7-5-4-6-8-13)17(24-20(28)22-11)12-9-14(21)18(27-3)15(10-12)26-2/h4-10,17H,1-3H3,(H,23,25)(H2,22,24,28)/t17-/m1/s1
InChIKeyPAYSTAHOAHHSTI-QGZVFWFLSA-N
MW417.92 g/mol
LogP3.79
Rot. Bonds5

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

(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1306171) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1306171
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClN3O3S/c1-11-16(19(25)23-13-7-5-4-6-8-13)17(24-20(28)22-11)12-9-14(21)18(27-3)15(10-12)26-2/h4-10,17H,1-3H3,(H,23,25)(H2,22,24,28)/t17-/m1/s1
InChIKeyPAYSTAHOAHHSTI-QGZVFWFLSA-N
XLogP3.79
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-N-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2852357
2-mercapto-6-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)-4-phenyl-1,6-dihydro-5-pyrimidinecarboxamide
CID 2941456
4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 4347375
(4R)-N-(2-chlorophenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124223
4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2867507
Ethyl [4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetate
CID 2937930
Ethyl [4-(5-acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-ethoxyphenoxy]acetate
CID 2939958
N-benzyl-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2962569
N-[4-[1-(3-chloro-4-methoxy-phenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 10276176
N-(2-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2874545
N-(2-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2874645
4-(4-hydroxy-3-methoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3123375

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1306171) is (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1OC.
What is the InChIKey of (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PAYSTAHOAHHSTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-11-16(19(25)23-13-7-5-4-6-8-13)17(24-20(28)22-11)12-9-14(21)18(27-3)15(10-12)26-2/h4-10,17H,1-3H3,(H,23,25)(H2,22,24,28)/t17-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1306171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).