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

C14H14ClN3O2 — CID 71282739

IUPAC6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
SMILESCN(C)Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIInChI=1S/C14H14ClN3O2/c1-18(2)7-10-4-3-9(5-11(10)15)12-6-13(14(19)20)17-8-16-12/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyZFRNQYCWYGPUFJ-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.56
Rot. Bonds4

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

6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid (PubChem CID 71282739) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
PubChem CID71282739
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
SMILESCN(C)Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIInChI=1S/C14H14ClN3O2/c1-18(2)7-10-4-3-9(5-11(10)15)12-6-13(14(19)20)17-8-16-12/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyZFRNQYCWYGPUFJ-UHFFFAOYSA-N
XLogP2.56
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid (CID 71282739) is 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid is CN(C)Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl.
What is the InChIKey of 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is ZFRNQYCWYGPUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-18(2)7-10-4-3-9(5-11(10)15)12-6-13(14(19)20)17-8-16-12/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid?
6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).