2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C17H17N3O4 — CID 175123901

IUPAC2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C#N)CCOc1ccccc1-c1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C17H17N3O4/c1-17(2,10-18)7-8-24-13-6-4-3-5-11(13)15-19-12(16(22)23)9-14(21)20-15/h3-6,9H,7-8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeySTINLBJDKMGNBM-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 175123901) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID175123901
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C#N)CCOc1ccccc1-c1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C17H17N3O4/c1-17(2,10-18)7-8-24-13-6-4-3-5-11(13)15-19-12(16(22)23)9-14(21)20-15/h3-6,9H,7-8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeySTINLBJDKMGNBM-UHFFFAOYSA-N
XLogP2.45
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 175136021
N-[6-oxo-2-(2-propoxyphenyl)-1H-pyrimidin-4-yl]propanamide
CID 135482146
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
3-(3-cyano-3-methylbutoxy)pyridine-4-carboxylic acid
CID 81446577
2-(2-propoxyphenyl)-4-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
CID 135845406
4-[2-(2-aminopropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252386
4-[[4-(difluoromethyl)-6-oxo-5-phenyl-1H-pyrimidin-2-yl]oxy]-2,2-dimethylbutanenitrile
CID 175091038
2-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136967064
3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028
4-(4-aminonaphthalen-1-yl)oxy-2,2-dimethylbutanenitrile
CID 65250280
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
2-[2-(6-oxo-1H-pyrimidin-2-yl)phenoxy]acetonitrile
CID 155776614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 175123901) is 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CC(C)(C#N)CCOc1ccccc1-c1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is STINLBJDKMGNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-17(2,10-18)7-8-24-13-6-4-3-5-11(13)15-19-12(16(22)23)9-14(21)20-15/h3-6,9H,7-8H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyano-3-methylbutoxy)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175123901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).