2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid

C18H15N5O4 — CID 70702133

IUPAC2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H15N5O4/c19-14-9-15(21-13-4-2-1-3-12(13)17(26)27)23-18(22-14)20-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H,26,27)(H4,19,20,21,22,23)
InChIKeyIKQHFRXKCWIHEG-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.94
Rot. Bonds6

About 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 70702133) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID70702133
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H15N5O4/c19-14-9-15(21-13-4-2-1-3-12(13)17(26)27)23-18(22-14)20-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H,26,27)(H4,19,20,21,22,23)
InChIKeyIKQHFRXKCWIHEG-UHFFFAOYSA-N
XLogP2.94
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4-(2-(2,4,6-Triaminopyrimidin-5-yl)diazen-1-yl)benzoic acid
CID 17893
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
Stk008107
CID 694929
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{[2-(Cyclohexylmethoxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647244
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 70702133) is 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is Nc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IKQHFRXKCWIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c19-14-9-15(21-13-4-2-1-3-12(13)17(26)27)23-18(22-14)20-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H,26,27)(H4,19,20,21,22,23).
What are the key properties of 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 365.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 70702133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).