3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid

C21H16N4O2 — CID 23647267

IUPAC3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C21H16N4O2/c26-20(27)17-12-14-6-4-5-7-15(14)13-18(17)24-19-10-11-22-21(25-19)23-16-8-2-1-3-9-16/h1-13H,(H,26,27)(H2,22,23,24,25)
InChIKeyHIBVHTSKJJEIIF-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.82
Rot. Bonds5

About 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid

3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid (PubChem CID 23647267) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid
PubChem CID23647267
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C21H16N4O2/c26-20(27)17-12-14-6-4-5-7-15(14)13-18(17)24-19-10-11-22-21(25-19)23-16-8-2-1-3-9-16/h1-13H,(H,26,27)(H2,22,23,24,25)
InChIKeyHIBVHTSKJJEIIF-UHFFFAOYSA-N
XLogP4.82
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
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
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256

Frequently Asked Questions

What is the IUPAC name of 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid (CID 23647267) is 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1Nc1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid?
The InChIKey is HIBVHTSKJJEIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-20(27)17-12-14-6-4-5-7-15(14)13-18(17)24-19-10-11-22-21(25-19)23-16-8-2-1-3-9-16/h1-13H,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid?
3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-anilinopyrimidin-4-yl)amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 23647267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).