5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid

C17H13N3O3 — CID 22473490

IUPAC5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc3ccccc3c2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C17H13N3O3/c1-10-14(9-18)15(20(17(22)23)16(21)19-10)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,15H,1H3,(H,19,21)(H,22,23)
InChIKeyQBHMQUQPMAKHKK-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.38
Rot. Bonds1

About 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid

5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (PubChem CID 22473490) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
PubChem CID22473490
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc3ccccc3c2)N(C(=O)O)C(=O)N1
InChIInChI=1S/C17H13N3O3/c1-10-14(9-18)15(20(17(22)23)16(21)19-10)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,15H,1H3,(H,19,21)(H,22,23)
InChIKeyQBHMQUQPMAKHKK-UHFFFAOYSA-N
XLogP3.38
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyano-6-methyl-2-oxo-4-(4-phenyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-3-carboxylic acid
CID 22473525
4-(3-bromophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10270050
ethyl 5-cyano-4-[3-(dimethylamino)phenyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 10131469
5-cyano-N-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
CID 10154984
5-cyano-4-(3,5-dichlorophenyl)-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10269466
4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid
CID 22473452
5-cyano-N-ethyl-6-methyl-2-oxo-4-(4-phenylthiophen-2-yl)-1,4-dihydropyrimidine-3-carboxamide
CID 10133501
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
CID 140505140
4-[(E)-2-chloro-2-naphthalen-2-ylethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53497639
(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 175670553
3,5-diacetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-one
CID 21306638
ethyl 4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 10112894

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid (CID 22473490) is 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is CC1=C(C#N)C(c2ccc3ccccc3c2)N(C(=O)O)C(=O)N1.
What is the InChIKey of 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
The InChIKey is QBHMQUQPMAKHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-10-14(9-18)15(20(17(22)23)16(21)19-10)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,15H,1H3,(H,19,21)(H,22,23).
What are the key properties of 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid?
5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-methyl-4-naphthalen-2-yl-2-oxo-1,4-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 22473490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).