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

C16H20N4O2 — CID 113194565

IUPAC2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCCCNc1nc(C)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H20N4O2/c1-3-4-9-17-16-18-11(2)10-14(20-16)19-13-8-6-5-7-12(13)15(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyPSACVONTFKLNRG-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.44
Rot. Bonds7

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

2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194565) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194565
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCCCNc1nc(C)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H20N4O2/c1-3-4-9-17-16-18-11(2)10-14(20-16)19-13-8-6-5-7-12(13)15(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyPSACVONTFKLNRG-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
N-[4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112908412
2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
2-N-butyl-4-N-(2-methoxy-5-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112908400
ethyl 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112913415
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
2-N-butyl-4-N-(2,6-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112908448

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194565) is 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is CCCCNc1nc(C)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PSACVONTFKLNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-4-9-17-16-18-11(2)10-14(20-16)19-13-8-6-5-7-12(13)15(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).