6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C25H31N3O3S — CID 4831371

IUPAC6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)N(CC)CC)ccc1OC
InChIInChI=1S/C25H31N3O3S/c1-6-27(7-2)24(29)22-17(4)28(19-12-10-9-11-13-19)25(32)26-23(22)18-14-15-20(30-5)21(16-18)31-8-3/h9-16,23H,6-8H2,1-5H3,(H,26,32)
InChIKeyCGLUKRMUNNWFJB-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.67
Rot. Bonds8

About 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 4831371) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID4831371
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)N(CC)CC)ccc1OC
InChIInChI=1S/C25H31N3O3S/c1-6-27(7-2)24(29)22-17(4)28(19-12-10-9-11-13-19)25(32)26-23(22)18-14-15-20(30-5)21(16-18)31-8-3/h9-16,23H,6-8H2,1-5H3,(H,26,32)
InChIKeyCGLUKRMUNNWFJB-UHFFFAOYSA-N
XLogP4.67
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 39902528
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
(6R)-N,N-diethyl-3-(2-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 11930637
methyl (6S)-3-(4-methoxyphenyl)-6-(4-methoxy-3-propoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41463397
6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615230
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
methyl 3-(3,5-dimethylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615329
(6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25357034
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
6-(3-hydroxy-4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42935201

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 4831371) is 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCOc1cc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)N(CC)CC)ccc1OC.
What is the InChIKey of 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is CGLUKRMUNNWFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-6-27(7-2)24(29)22-17(4)28(19-12-10-9-11-13-19)25(32)26-23(22)18-14-15-20(30-5)21(16-18)31-8-3/h9-16,23H,6-8H2,1-5H3,(H,26,32).
What are the key properties of 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 4831371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).