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

C16H20N4O2 — CID 113193366

IUPAC3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCC(C)Nc1cc(Nc2cccc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C16H20N4O2/c1-4-10(2)17-14-9-15(19-11(3)18-14)20-13-7-5-6-12(8-13)16(21)22/h5-10H,4H2,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyYOBYJUSWSXOSKG-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.44
Rot. Bonds6

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

3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193366) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193366
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCC(C)Nc1cc(Nc2cccc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C16H20N4O2/c1-4-10(2)17-14-9-15(19-11(3)18-14)20-13-7-5-6-12(8-13)16(21)22/h5-10H,4H2,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyYOBYJUSWSXOSKG-UHFFFAOYSA-N
XLogP3.44
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112868357
6-N-(3-bromophenyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868378
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
4-N-butan-2-yl-6-N-(3,5-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868395
3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193394
4-N-butan-2-yl-6-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112868353
3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193404

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193366) is 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is CCC(C)Nc1cc(Nc2cccc(C(=O)O)c2)nc(C)n1.
What is the InChIKey of 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YOBYJUSWSXOSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-10(2)17-14-9-15(19-11(3)18-14)20-13-7-5-6-12(8-13)16(21)22/h5-10H,4H2,1-3H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).