methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate

C16H21N5O2 — CID 19134865

IUPACmethyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCCNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N
InChIInChI=1S/C16H21N5O2/c1-3-4-9-18-14-13(17)15(20-10-19-14)21-12-7-5-11(6-8-12)16(22)23-2/h5-8,10H,3-4,9,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyIRPFDVDMRXQZLQ-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.80
Rot. Bonds7

About methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19134865) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19134865
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Namemethyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCCNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N
InChIInChI=1S/C16H21N5O2/c1-3-4-9-18-14-13(17)15(20-10-19-14)21-12-7-5-11(6-8-12)16(22)23-2/h5-8,10H,3-4,9,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyIRPFDVDMRXQZLQ-UHFFFAOYSA-N
XLogP2.80
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
N-[4-[[5-amino-6-(3-methoxypropylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19144248
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 22542814
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate (CID 19134865) is methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate is CCCCNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N.
What is the InChIKey of methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IRPFDVDMRXQZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-4-9-18-14-13(17)15(20-10-19-14)21-12-7-5-11(6-8-12)16(22)23-2/h5-8,10H,3-4,9,17H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 315.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19134865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).