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

C17H16N4O3 — CID 112889359

IUPACmethyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(NCc3ccco3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-23-16(22)12-4-2-5-13(10-12)20-15-7-8-18-17(21-15)19-11-14-6-3-9-24-14/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyZKJUILHRGFITSP-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.21
Rot. Bonds6

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

methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112889359) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112889359
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namemethyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(NCc3ccco3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-23-16(22)12-4-2-5-13(10-12)20-15-7-8-18-17(21-15)19-11-14-6-3-9-24-14/h2-10H,11H2,1H3,(H2,18,19,20,21)
InChIKeyZKJUILHRGFITSP-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 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889360
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
1-[3-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112889220
3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194424
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[[5-(furan-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109279589
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
1-[3-[[4-(furan-2-ylmethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112915231
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
N-[4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112889223

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112889359) is methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(NCc3ccco3)n2)c1.
What is the InChIKey of methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZKJUILHRGFITSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-16(22)12-4-2-5-13(10-12)20-15-7-8-18-17(21-15)19-11-14-6-3-9-24-14/h2-10H,11H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[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 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).