4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid

C17H15N5O2 — CID 69020290

IUPAC4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1cnc(-c2ccnc(Nc3cc(C(=O)O)ccc3C)n2)cn1
InChIInChI=1S/C17H15N5O2/c1-10-3-4-12(16(23)24)7-14(10)22-17-18-6-5-13(21-17)15-9-19-11(2)8-20-15/h3-9H,1-2H3,(H,23,24)(H,18,21,22)
InChIKeySWDLMUBZULVQCH-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.99
Rot. Bonds4

About 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid

4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 69020290) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID69020290
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1cnc(-c2ccnc(Nc3cc(C(=O)O)ccc3C)n2)cn1
InChIInChI=1S/C17H15N5O2/c1-10-3-4-12(16(23)24)7-14(10)22-17-18-6-5-13(21-17)15-9-19-11(2)8-20-15/h3-9H,1-2H3,(H,23,24)(H,18,21,22)
InChIKeySWDLMUBZULVQCH-UHFFFAOYSA-N
XLogP2.99
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
CID 68747695
CID 68747695
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
CID 155689087
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-methyl-3-(pyridin-3-ylamino)benzoic acid
CID 82536002
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid (CID 69020290) is 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid is Cc1cnc(-c2ccnc(Nc3cc(C(=O)O)ccc3C)n2)cn1.
What is the InChIKey of 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is SWDLMUBZULVQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-10-3-4-12(16(23)24)7-14(10)22-17-18-6-5-13(21-17)15-9-19-11(2)8-20-15/h3-9H,1-2H3,(H,23,24)(H,18,21,22).
What are the key properties of 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid?
4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 69020290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).