4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid

C12H10ClN3O2 — CID 153383994

IUPAC4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)ncn2)cc1
InChIInChI=1S/C12H10ClN3O2/c13-10-5-11(16-7-15-10)14-6-8-1-3-9(4-2-8)12(17)18/h1-5,7H,6H2,(H,17,18)(H,14,15,16)
InChIKeyODWIZZARSKZXSF-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.44
Rot. Bonds4

About 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid

4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 153383994) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID153383994
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)ncn2)cc1
InChIInChI=1S/C12H10ClN3O2/c13-10-5-11(16-7-15-10)14-6-8-1-3-9(4-2-8)12(17)18/h1-5,7H,6H2,(H,17,18)(H,14,15,16)
InChIKeyODWIZZARSKZXSF-UHFFFAOYSA-N
XLogP2.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 61240544
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
2-[(6-chloropyrimidin-4-yl)amino]acetic acid;hydrochloride
CID 134263966
6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid
CID 28740301
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 62533114
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[[(6-chloropyrimidin-4-yl)amino]methyl]-2,6-dimethylphenol
CID 171090096
6-chloro-N-[[4-(1,3-oxazol-2-ylmethoxy)phenyl]methyl]pyrimidin-4-amine
CID 171089636
6-chloro-N-[[4-(pyrazin-2-ylmethyl)phenyl]methyl]pyrimidin-4-amine
CID 171090415
4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 24705789

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid (CID 153383994) is 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cc(Cl)ncn2)cc1.
What is the InChIKey of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is ODWIZZARSKZXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-5-11(16-7-15-10)14-6-8-1-3-9(4-2-8)12(17)18/h1-5,7H,6H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 263.68 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 153383994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).