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

C21H23N3O4S — CID 1322075

IUPAC(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OC)c1
InChIInChI=1S/C21H23N3O4S/c1-12-18(20(25)23-15-11-13(26-2)9-10-17(15)28-4)19(24-21(29)22-12)14-7-5-6-8-16(14)27-3/h5-11,19H,1-4H3,(H,23,25)(H2,22,24,29)/t19-/m0/s1
InChIKeyMWQCJQRAUSGXAB-IBGZPJMESA-N
MW413.50 g/mol
LogP3.14
Rot. Bonds6

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

(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1322075) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1322075
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OC)c1
InChIInChI=1S/C21H23N3O4S/c1-12-18(20(25)23-15-11-13(26-2)9-10-17(15)28-4)19(24-21(29)22-12)14-7-5-6-8-16(14)27-3/h5-11,19H,1-4H3,(H,23,25)(H2,22,24,29)/t19-/m0/s1
InChIKeyMWQCJQRAUSGXAB-IBGZPJMESA-N
XLogP3.14
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989830
(4S)-4-(2,5-dimethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1000122
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
N-(2-chlorophenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873848
N-(2,5-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2975966
(4R)-4-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132652
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3801251
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
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322115
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128004

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1322075) is (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OC)c1.
What is the InChIKey of (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MWQCJQRAUSGXAB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-18(20(25)23-15-11-13(26-2)9-10-17(15)28-4)19(24-21(29)22-12)14-7-5-6-8-16(14)27-3/h5-11,19H,1-4H3,(H,23,25)(H2,22,24,29)/t19-/m0/s1.
What are the key properties of (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1322075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).