4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid

C16H21N5O2 — CID 19153151

IUPAC4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)CCNc1ncnc(Nc2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C16H21N5O2/c1-10(2)7-8-18-14-13(17)15(20-9-19-14)21-12-5-3-11(4-6-12)16(22)23/h3-6,9-10H,7-8,17H2,1-2H3,(H,22,23)(H2,18,19,20,21)
InChIKeyYWSJXPGNPJQETQ-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.96
Rot. Bonds7

About 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19153151) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19153151
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)CCNc1ncnc(Nc2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C16H21N5O2/c1-10(2)7-8-18-14-13(17)15(20-9-19-14)21-12-5-3-11(4-6-12)16(22)23/h3-6,9-10H,7-8,17H2,1-2H3,(H,22,23)(H2,18,19,20,21)
InChIKeyYWSJXPGNPJQETQ-UHFFFAOYSA-N
XLogP2.96
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
4-N-(4-butoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19143072
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
6-N-(3-methylbutyl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135694
4-(4-methylpentylamino)benzoic acid
CID 63003341
6-N-(3-methylbutyl)-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147842
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19145751
4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19154101

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid (CID 19153151) is 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid is CC(C)CCNc1ncnc(Nc2ccc(C(=O)O)cc2)c1N.
What is the InChIKey of 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YWSJXPGNPJQETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10(2)7-8-18-14-13(17)15(20-9-19-14)21-12-5-3-11(4-6-12)16(22)23/h3-6,9-10H,7-8,17H2,1-2H3,(H,22,23)(H2,18,19,20,21).
What are the key properties of 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 315.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19153151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).