methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate

C17H22N4O2 — CID 112900299

IUPACmethyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(NCCC(C)C)n2)cc1
InChIInChI=1S/C17H22N4O2/c1-12(2)8-10-18-17-19-11-9-15(21-17)20-14-6-4-13(5-7-14)16(22)23-3/h4-7,9,11-12H,8,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyRAPALKWVBAQSDG-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.46
Rot. Bonds7

About methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112900299) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112900299
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namemethyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(NCCC(C)C)n2)cc1
InChIInChI=1S/C17H22N4O2/c1-12(2)8-10-18-17-19-11-9-15(21-17)20-14-6-4-13(5-7-14)16(22)23-3/h4-7,9,11-12H,8,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyRAPALKWVBAQSDG-UHFFFAOYSA-N
XLogP3.46
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882760
methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889360
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
N-[3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112900295
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[5-(3-methylbutylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161262
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate (CID 112900299) is methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(NCCC(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is RAPALKWVBAQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)8-10-18-17-19-11-9-15(21-17)20-14-6-4-13(5-7-14)16(22)23-3/h4-7,9,11-12H,8,10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112900299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).