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

C20H21N3O3S — CID 989830

IUPAC(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OC)c1
InChIInChI=1S/C20H21N3O3S/c1-12-17(19(24)22-13-7-6-8-14(11-13)25-2)18(23-20(27)21-12)15-9-4-5-10-16(15)26-3/h4-11,18H,1-3H3,(H,22,24)(H2,21,23,27)/t18-/m0/s1
InChIKeyWNEGVZYPOWJYIS-SFHVURJKSA-N
MW383.47 g/mol
LogP3.14
Rot. Bonds5

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

(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 989830) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID989830
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OC)c1
InChIInChI=1S/C20H21N3O3S/c1-12-17(19(24)22-13-7-6-8-14(11-13)25-2)18(23-20(27)21-12)15-9-4-5-10-16(15)26-3/h4-11,18H,1-3H3,(H,22,24)(H2,21,23,27)/t18-/m0/s1
InChIKeyWNEGVZYPOWJYIS-SFHVURJKSA-N
XLogP3.14
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.14
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

(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322075
(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
4-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4303463
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182
N-(2-chlorophenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873848
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1350708
(4S)-4-(2,5-dimethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1000122
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866779
4-(2-methoxyphenyl)-6-methyl-N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19616192

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 989830) is (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OC)c1.
What is the InChIKey of (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is WNEGVZYPOWJYIS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-17(19(24)22-13-7-6-8-14(11-13)25-2)18(23-20(27)21-12)15-9-4-5-10-16(15)26-3/h4-11,18H,1-3H3,(H,22,24)(H2,21,23,27)/t18-/m0/s1.
What are the key properties of (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 989830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).