3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C19H18N4O2 — CID 113193381

IUPAC3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCc2ccccc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H18N4O2/c1-13-21-17(20-12-14-6-3-2-4-7-14)11-18(22-13)23-16-9-5-8-15(10-16)19(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyKPLHHTHHHCXOTK-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.84
Rot. Bonds6

About 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193381) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193381
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCc2ccccc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H18N4O2/c1-13-21-17(20-12-14-6-3-2-4-7-14)11-18(22-13)23-16-9-5-8-15(10-16)19(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyKPLHHTHHHCXOTK-UHFFFAOYSA-N
XLogP3.84
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871603
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193404
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
2-methyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112871962
3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193394
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193381) is 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCc2ccccc2)cc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KPLHHTHHHCXOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13-21-17(20-12-14-6-3-2-4-7-14)11-18(22-13)23-16-9-5-8-15(10-16)19(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).