6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid

C12H9ClN2O3 — CID 162772506

IUPAC6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CO)c(Cl)c2)ncn1
InChIInChI=1S/C12H9ClN2O3/c13-9-3-7(1-2-8(9)5-16)10-4-11(12(17)18)15-6-14-10/h1-4,6,16H,5H2,(H,17,18)
InChIKeyFAQVMZXLBVAHCK-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.99
Rot. Bonds3

About 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid

6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 162772506) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID162772506
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CO)c(Cl)c2)ncn1
InChIInChI=1S/C12H9ClN2O3/c13-9-3-7(1-2-8(9)5-16)10-4-11(12(17)18)15-6-14-10/h1-4,6,16H,5H2,(H,17,18)
InChIKeyFAQVMZXLBVAHCK-UHFFFAOYSA-N
XLogP1.99
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid (CID 162772506) is 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(CO)c(Cl)c2)ncn1.
What is the InChIKey of 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is FAQVMZXLBVAHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-9-3-7(1-2-8(9)5-16)10-4-11(12(17)18)15-6-14-10/h1-4,6,16H,5H2,(H,17,18).
What are the key properties of 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid?
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162772506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).