5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine

C17H18FN3O2 — CID 89419632

IUPAC5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine
SMILESC=C/C=C\C=C(/C)Cc1cc(COc2ncc(F)c(N)n2)co1
InChIInChI=1S/C17H18FN3O2/c1-3-4-5-6-12(2)7-14-8-13(10-22-14)11-23-17-20-9-15(18)16(19)21-17/h3-6,8-10H,1,7,11H2,2H3,(H2,19,20,21)/b5-4-,12-6+
InChIKeyWMNSIVSZURSLIK-QENXGIAESA-N
MW315.35 g/mol
LogP3.60
Rot. Bonds7

About 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine

5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine (PubChem CID 89419632) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine
PubChem CID89419632
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine
SMILESC=C/C=C\C=C(/C)Cc1cc(COc2ncc(F)c(N)n2)co1
InChIInChI=1S/C17H18FN3O2/c1-3-4-5-6-12(2)7-14-8-13(10-22-14)11-23-17-20-9-15(18)16(19)21-17/h3-6,8-10H,1,7,11H2,2H3,(H2,19,20,21)/b5-4-,12-6+
InChIKeyWMNSIVSZURSLIK-QENXGIAESA-N
XLogP3.60
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine with MolForge

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Related Compounds

5-(2-Furanylmethyl)-2,4-pyrimidinediamine
CID 13058921
2-[3-(Furan-2-ylmethyl)azetidin-1-yl]-5-methylpyrimidine
CID 137956298
5-[Fluoro-(furan-2-yl)-(4-methylphenyl)methyl]pyrimidine
CID 53715279
5-[(4-Fluorophenyl)-(furan-2-yl)methyl]pyrimidine
CID 53833754
5-[(2,4-Difluorophenyl)-fluoro-(furan-2-yl)methyl]pyrimidine
CID 54110271
5-[Fluoro-(4-fluorophenyl)-(furan-2-yl)methyl]pyrimidine
CID 54491749
5-[Fluoro-(furan-2-yl)-phenylmethyl]pyrimidine
CID 54510200
2-[(5-Benzylfuran-3-yl)methoxy]-5-fluoropyrimidin-4-amine
CID 57819029
5-Fluoro-2-[(2-methyl-5-phenylfuran-3-yl)methoxy]pyrimidin-4-amine
CID 57819160
5-fluoro-N-[(E)-furan-2-ylmethylideneamino]-2-phenylmethoxypyrimidin-4-amine
CID 57819284
5-[Fluoro-[2-(furan-2-yl)phenyl]methyl]pyrimidine
CID 67667387
4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine
CID 134568951

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine (CID 89419632) is 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine is C=C/C=C\C=C(/C)Cc1cc(COc2ncc(F)c(N)n2)co1.
What is the InChIKey of 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine?
The InChIKey is WMNSIVSZURSLIK-QENXGIAESA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-3-4-5-6-12(2)7-14-8-13(10-22-14)11-23-17-20-9-15(18)16(19)21-17/h3-6,8-10H,1,7,11H2,2H3,(H2,19,20,21)/b5-4-,12-6+.
What are the key properties of 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine?
5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine has a molecular weight of 315.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[5-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]furan-3-yl]methoxy]pyrimidin-4-amine is sourced from PubChem (CID 89419632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).