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

C17H16N4O3 — CID 113194424

IUPAC3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(NCc2ccco2)n1
InChIInChI=1S/C17H16N4O3/c1-11-8-15(20-13-5-2-4-12(9-13)16(22)23)21-17(19-11)18-10-14-6-3-7-24-14/h2-9H,10H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyHDKILYQBWDBJEF-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.43
Rot. Bonds6

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

3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194424) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194424
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(NCc2ccco2)n1
InChIInChI=1S/C17H16N4O3/c1-11-8-15(20-13-5-2-4-12(9-13)16(22)23)21-17(19-11)18-10-14-6-3-7-24-14/h2-9H,10H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyHDKILYQBWDBJEF-UHFFFAOYSA-N
XLogP3.43
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[4-(furan-2-ylmethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112915231
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
2-N-(furan-2-ylmethyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112915354
3-[[2-[(2-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194431
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
4-N-(3,4-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-6-methylpyrimidine-2,4-diamine
CID 112915400
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112889220
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
2-N-(furan-2-ylmethyl)-6-methyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112915397
2-(furan-2-ylmethylamino)-6-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109326828

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194424) is 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(NCc2ccco2)n1.
What is the InChIKey of 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HDKILYQBWDBJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-8-15(20-13-5-2-4-12(9-13)16(22)23)21-17(19-11)18-10-14-6-3-7-24-14/h2-9H,10H2,1H3,(H,22,23)(H2,18,19,20,21).
What are the key properties of 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).