6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid

C15H16N2O3 — CID 82306310

IUPAC6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)Oc1ccc(-c2cc(C(=O)O)ncn2)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2,3)20-11-6-4-10(5-7-11)12-8-13(14(18)19)17-9-16-12/h4-9H,1-3H3,(H,18,19)
InChIKeyJBDNWHQMTYCSSI-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.02
Rot. Bonds3

About 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid

6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid (PubChem CID 82306310) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid
PubChem CID82306310
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)Oc1ccc(-c2cc(C(=O)O)ncn2)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2,3)20-11-6-4-10(5-7-11)12-8-13(14(18)19)17-9-16-12/h4-9H,1-3H3,(H,18,19)
InChIKeyJBDNWHQMTYCSSI-UHFFFAOYSA-N
XLogP3.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid (CID 82306310) is 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid is CC(C)(C)Oc1ccc(-c2cc(C(=O)O)ncn2)cc1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is JBDNWHQMTYCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(2,3)20-11-6-4-10(5-7-11)12-8-13(14(18)19)17-9-16-12/h4-9H,1-3H3,(H,18,19).
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid?
6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82306310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).