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

C16H21N5O2 — CID 22540306

IUPACmethyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1
InChIInChI=1S/C16H21N5O2/c1-16(2,3)21-14-12(17)13(18-9-19-14)20-11-7-5-10(6-8-11)15(22)23-4/h5-9H,17H2,1-4H3,(H2,18,19,20,21)
InChIKeyFXKKHFRRYJNCDJ-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.80
Rot. Bonds4

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

methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22540306) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID22540306
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Namemethyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1
InChIInChI=1S/C16H21N5O2/c1-16(2,3)21-14-12(17)13(18-9-19-14)20-11-7-5-10(6-8-11)15(22)23-4/h5-9H,17H2,1-4H3,(H2,18,19,20,21)
InChIKeyFXKKHFRRYJNCDJ-UHFFFAOYSA-N
XLogP2.80
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
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

Analyze methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 22542814
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135575665
methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144895
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate (CID 22540306) is methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(NC(C)(C)C)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FXKKHFRRYJNCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-16(2,3)21-14-12(17)13(18-9-19-14)20-11-7-5-10(6-8-11)15(22)23-4/h5-9H,17H2,1-4H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 315.38 g/mol, XLogP of 2.80, 4 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-(tert-butylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22540306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).