3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile

C18H10FN3O4 — CID 146364740

IUPAC3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(=O)[nH]c32)c(F)c1
InChIInChI=1S/C18H10FN3O4/c19-11-6-9(8-20)3-4-10(11)7-13-16-14(17(23)26-13)15(21-18(24)22-16)12-2-1-5-25-12/h1-6,13H,7H2,(H,21,22,24)
InChIKeySYHDSELHIOAQJG-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.49
Rot. Bonds3

About 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile

3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (PubChem CID 146364740) has the molecular formula C18H10FN3O4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
PubChem CID146364740
Molecular FormulaC18H10FN3O4
Molecular Weight351.29 g/mol
Exact Mass351.07
IUPAC Name3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(=O)[nH]c32)c(F)c1
InChIInChI=1S/C18H10FN3O4/c19-11-6-9(8-20)3-4-10(11)7-13-16-14(17(23)26-13)15(21-18(24)22-16)12-2-1-5-25-12/h1-6,13H,7H2,(H,21,22,24)
InChIKeySYHDSELHIOAQJG-UHFFFAOYSA-N
XLogP2.49
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile (CID 146364740) is 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(=O)[nH]c32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
The InChIKey is SYHDSELHIOAQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3O4/c19-11-6-9(8-20)3-4-10(11)7-13-16-14(17(23)26-13)15(21-18(24)22-16)12-2-1-5-25-12/h1-6,13H,7H2,(H,21,22,24).
What are the key properties of 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile?
3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile has a molecular weight of 351.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-(furan-2-yl)-2,5-dioxo-1,7-dihydrofuro[3,4-d]pyrimidin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 146364740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).