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

C21H23N3O3S — CID 3801251

IUPACN-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC
InChIInChI=1S/C21H23N3O3S/c1-4-27-17-12-8-6-10-15(17)23-20(25)18-13(2)22-21(28)24-19(18)14-9-5-7-11-16(14)26-3/h5-12,19H,4H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeySHSLDETXCHJWBW-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.53
Rot. Bonds6

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

N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3801251) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3801251
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC
InChIInChI=1S/C21H23N3O3S/c1-4-27-17-12-8-6-10-15(17)23-20(25)18-13(2)22-21(28)24-19(18)14-9-5-7-11-16(14)26-3/h5-12,19H,4H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeySHSLDETXCHJWBW-UHFFFAOYSA-N
XLogP3.53
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.53
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

N-(2-chlorophenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873848
N-(2-ethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3514232
(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989701
(4R)-4-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1325737
(4S)-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322075
4-(2,3-dimethoxyphenyl)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3242530
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989830
(4R)-N-(2-ethoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 991610
4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23966093
4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879375
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3801251) is N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC.
What is the InChIKey of N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is SHSLDETXCHJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-17-12-8-6-10-15(17)23-20(25)18-13(2)22-21(28)24-19(18)14-9-5-7-11-16(14)26-3/h5-12,19H,4H2,1-3H3,(H,23,25)(H2,22,24,28).
What are the key properties of N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3801251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).