4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid

C20H16N4O3 — CID 155527475

IUPAC4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2ccc(-c3ncc(C(=O)O)c(N)n3)cc2C#N)cc1
InChIInChI=1S/C20H16N4O3/c1-12-2-4-13(5-3-12)11-27-17-7-6-14(8-15(17)9-21)19-23-10-16(20(25)26)18(22)24-19/h2-8,10H,11H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyKXCOPASQCNIPAA-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.18
Rot. Bonds5

About 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid

4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid (PubChem CID 155527475) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid
PubChem CID155527475
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(COc2ccc(-c3ncc(C(=O)O)c(N)n3)cc2C#N)cc1
InChIInChI=1S/C20H16N4O3/c1-12-2-4-13(5-3-12)11-27-17-7-6-14(8-15(17)9-21)19-23-10-16(20(25)26)18(22)24-19/h2-8,10H,11H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyKXCOPASQCNIPAA-UHFFFAOYSA-N
XLogP3.18
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid (CID 155527475) is 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid is Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(N)n3)cc2C#N)cc1.
What is the InChIKey of 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is KXCOPASQCNIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-12-2-4-13(5-3-12)11-27-17-7-6-14(8-15(17)9-21)19-23-10-16(20(25)26)18(22)24-19/h2-8,10H,11H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid?
4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155527475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).