3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid

C16H20N4O2 — CID 113193723

IUPAC3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)CCNc1nccc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H20N4O2/c1-11(2)6-8-17-16-18-9-7-14(20-16)19-13-5-3-4-12(10-13)15(21)22/h3-5,7,9-11H,6,8H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyJZGULISOUAMWJM-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.38
Rot. Bonds7

About 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid

3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193723) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193723
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)CCNc1nccc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H20N4O2/c1-11(2)6-8-17-16-18-9-7-14(20-16)19-13-5-3-4-12(10-13)15(21)22/h3-5,7,9-11H,6,8H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyJZGULISOUAMWJM-UHFFFAOYSA-N
XLogP3.38
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112900295
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112900149
3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
CID 113193722
1-[3-[[6-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864038
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
4-N-butan-2-yl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112883545

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid (CID 113193723) is 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid is CC(C)CCNc1nccc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JZGULISOUAMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11(2)6-8-17-16-18-9-7-14(20-16)19-13-5-3-4-12(10-13)15(21)22/h3-5,7,9-11H,6,8H2,1-2H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).