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

C23H27N3O3S — CID 3946444

IUPAC4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C23H27N3O3S/c1-5-28-18-12-11-16(13-19(18)29-6-2)21-20(15(4)24-23(30)26-21)22(27)25-17-10-8-7-9-14(17)3/h7-13,21H,5-6H2,1-4H3,(H,25,27)(H2,24,26,30)
InChIKeyXEHWLJXREFLCIC-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.22
Rot. Bonds7

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

4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3946444) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3946444
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C23H27N3O3S/c1-5-28-18-12-11-16(13-19(18)29-6-2)21-20(15(4)24-23(30)26-21)22(27)25-17-10-8-7-9-14(17)3/h7-13,21H,5-6H2,1-4H3,(H,25,27)(H2,24,26,30)
InChIKeyXEHWLJXREFLCIC-UHFFFAOYSA-N
XLogP4.22
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.22
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-ethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3514232
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
(4R)-N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989701
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
(4S)-4-(4-fluorophenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1038174
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3801251
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
(4R)-4-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1325737

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3946444) is 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XEHWLJXREFLCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-28-18-12-11-16(13-19(18)29-6-2)21-20(15(4)24-23(30)26-21)22(27)25-17-10-8-7-9-14(17)3/h7-13,21H,5-6H2,1-4H3,(H,25,27)(H2,24,26,30).
What are the key properties of 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).