methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate

C17H16N4O3 — CID 112889360

IUPACmethyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(NCc3ccco3)n2)cc1
InChIInChI=1S/C17H16N4O3/c1-23-16(22)12-4-6-13(7-5-12)20-15-8-9-18-17(21-15)19-11-14-3-2-10-24-14/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyWTMUEPMGYSHMKL-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112889360) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112889360
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namemethyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(NCc3ccco3)n2)cc1
InChIInChI=1S/C17H16N4O3/c1-23-16(22)12-4-6-13(7-5-12)20-15-8-9-18-17(21-15)19-11-14-3-2-10-24-14/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyWTMUEPMGYSHMKL-UHFFFAOYSA-N
XLogP3.21
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882760
N-[4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112889223
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
methyl 4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate
CID 11689305
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
N-[4-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112947465
1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112889220
methyl 4-chloro-3-[[3-(furan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112947469

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112889360) is methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(NCc3ccco3)n2)cc1.
What is the InChIKey of methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WTMUEPMGYSHMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-16(22)12-4-6-13(7-5-12)20-15-8-9-18-17(21-15)19-11-14-3-2-10-24-14/h2-10H,11H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 324.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112889360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).