4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H25N4O3S+ — CID 5144219

IUPAC4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2cccc[nH+]2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-3-32-18-13-12-17(15-19(18)31-2)23-21(24(30)27-20-11-7-8-14-26-20)22(28-25(33)29-23)16-9-5-4-6-10-16/h4-15,23H,3H2,1-2H3,(H,26,27,30)(H2,28,29,33)/p+1
InChIKeyFVBFFPZEXAXQSN-UHFFFAOYSA-O
MW461.57 g/mol
LogP3.48
Rot. Bonds7

About 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 5144219) has the molecular formula C25H25N4O3S+ and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID5144219
Molecular FormulaC25H25N4O3S+
Molecular Weight461.57 g/mol
Exact Mass461.16
IUPAC Name4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2cccc[nH+]2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-3-32-18-13-12-17(15-19(18)31-2)23-21(24(30)27-20-11-7-8-14-26-20)22(28-25(33)29-23)16-9-5-4-6-10-16/h4-15,23H,3H2,1-2H3,(H,26,27,30)(H2,28,29,33)/p+1
InChIKeyFVBFFPZEXAXQSN-UHFFFAOYSA-O
XLogP3.48
TPSA85.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3456139
(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192703
4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567983
methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 5215973
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291354
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19580117
(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
[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 2172101
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 5144219) is 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2cccc[nH+]2)cc1OC.
What is the InChIKey of 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FVBFFPZEXAXQSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N4O3S/c1-3-32-18-13-12-17(15-19(18)31-2)23-21(24(30)27-20-11-7-8-14-26-20)22(28-25(33)29-23)16-9-5-4-6-10-16/h4-15,23H,3H2,1-2H3,(H,26,27,30)(H2,28,29,33)/p+1.
What are the key properties of 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 5144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).