4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid

C12H12N4O2 — CID 69162548

IUPAC4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCNc1cc(Nc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C12H12N4O2/c1-13-10-6-11(15-7-14-10)16-9-4-2-8(3-5-9)12(17)18/h2-7H,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyDJYRPQCBXCPFHT-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.96
Rot. Bonds4

About 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid

4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 69162548) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID69162548
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCNc1cc(Nc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C12H12N4O2/c1-13-10-6-11(15-7-14-10)16-9-4-2-8(3-5-9)12(17)18/h2-7H,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyDJYRPQCBXCPFHT-UHFFFAOYSA-N
XLogP1.96
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
2,4-bis[4-[[6-(methylamino)pyrimidin-4-yl]amino]phenyl]pentan-3-one
CID 150888765
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 66333625
4-[[6-(2-chloro-4,6-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192961

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid (CID 69162548) is 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid is CNc1cc(Nc2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DJYRPQCBXCPFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-13-10-6-11(15-7-14-10)16-9-4-2-8(3-5-9)12(17)18/h2-7H,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 69162548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).