ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C17H20N4O3 — CID 10131469

IUPACethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(N(C)C)c1
InChIInChI=1S/C17H20N4O3/c1-5-24-17(23)21-15(14(10-18)11(2)19-16(21)22)12-7-6-8-13(9-12)20(3)4/h6-9,15H,5H2,1-4H3,(H,19,22)
InChIKeyGWDACKXYCWVUEC-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.77
Rot. Bonds3

About ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 10131469) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID10131469
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(N(C)C)c1
InChIInChI=1S/C17H20N4O3/c1-5-24-17(23)21-15(14(10-18)11(2)19-16(21)22)12-7-6-8-13(9-12)20(3)4/h6-9,15H,5H2,1-4H3,(H,19,22)
InChIKeyGWDACKXYCWVUEC-UHFFFAOYSA-N
XLogP2.77
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-bromophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10270050
ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 10112894
5-cyano-N-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
CID 10154984
5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
CID 22473490
ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate
CID 10269876
5-cyano-4-(3,5-dichlorophenyl)-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10269466
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
CID 20758924
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
5-cyano-N-ethyl-6-methyl-2-oxo-4-(4-phenylthiophen-2-yl)-1,4-dihydropyrimidine-3-carboxamide
CID 10133501
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 10131469) is ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cccc(N(C)C)c1.
What is the InChIKey of ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is GWDACKXYCWVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-5-24-17(23)21-15(14(10-18)11(2)19-16(21)22)12-7-6-8-13(9-12)20(3)4/h6-9,15H,5H2,1-4H3,(H,19,22).
What are the key properties of ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 10131469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).