4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid

C12H11ClN4O2 — CID 18388121

IUPAC4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
SMILESNc1nc(Cl)cc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11ClN4O2/c13-9-5-10(17-12(14)16-9)15-6-7-1-3-8(4-2-7)11(18)19/h1-5H,6H2,(H,18,19)(H3,14,15,16,17)
InChIKeyMKAQGKJSMPLJND-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.02
Rot. Bonds4

About 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid

4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 18388121) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID18388121
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
SMILESNc1nc(Cl)cc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11ClN4O2/c13-9-5-10(17-12(14)16-9)15-6-7-1-3-8(4-2-7)11(18)19/h1-5H,6H2,(H,18,19)(H3,14,15,16,17)
InChIKeyMKAQGKJSMPLJND-UHFFFAOYSA-N
XLogP2.02
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
6-chloro-4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 78974714
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670
2-chloro-6-[(4-cyanophenyl)methylamino]pyridine-4-carboxylic acid
CID 62268789
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid
CID 28740301
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-methylacetamide
CID 112725449
4-(2-benzylhydrazinyl)-6-chloropyrimidin-2-amine
CID 88594326
S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate
CID 91040644
6-chloro-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
CID 47280465

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid (CID 18388121) is 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid is Nc1nc(Cl)cc(NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is MKAQGKJSMPLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-9-5-10(17-12(14)16-9)15-6-7-1-3-8(4-2-7)11(18)19/h1-5H,6H2,(H,18,19)(H3,14,15,16,17).
What are the key properties of 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 278.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 18388121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).