2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

C18H19N3O4 — CID 155526456

IUPAC2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C18H19N3O4/c1-10(2)6-7-25-14-5-4-12(8-13(14)9-19)16-20-11(3)15(18(23)24)17(22)21-16/h4-5,8,10H,6-7H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyUKMXMYRVSPOXHF-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.74
Rot. Bonds6

About 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155526456) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155526456
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C18H19N3O4/c1-10(2)6-7-25-14-5-4-12(8-13(14)9-19)16-20-11(3)15(18(23)24)17(22)21-16/h4-5,8,10H,6-7H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyUKMXMYRVSPOXHF-UHFFFAOYSA-N
XLogP2.74
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155526456) is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is UKMXMYRVSPOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-10(2)6-7-25-14-5-4-12(8-13(14)9-19)16-20-11(3)15(18(23)24)17(22)21-16/h4-5,8,10H,6-7H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155526456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).