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

C16H20N4O3 — CID 113194573

IUPAC2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOCCCNc1nc(C)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H20N4O3/c1-11-10-14(20-16(18-11)17-8-5-9-23-2)19-13-7-4-3-6-12(13)15(21)22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyWBAOSFCCLNJNPJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.68
Rot. Bonds8

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

2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194573) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194573
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOCCCNc1nc(C)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H20N4O3/c1-11-10-14(20-16(18-11)17-8-5-9-23-2)19-13-7-4-3-6-12(13)15(21)22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyWBAOSFCCLNJNPJ-UHFFFAOYSA-N
XLogP2.68
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
4-N-(2-tert-butylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911971
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911985
2-N-(3-methoxypropyl)-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911933
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
N-(2-bromophenyl)-2-(3-methoxypropylamino)-6-methylpyrimidine-4-carboxamide
CID 109323995
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194573) is 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is COCCCNc1nc(C)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WBAOSFCCLNJNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-10-14(20-16(18-11)17-8-5-9-23-2)19-13-7-4-3-6-12(13)15(21)22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).