4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile

C18H11FN4O3 — CID 146364741

IUPAC4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIInChI=1S/C18H11FN4O3/c19-11-6-9(8-20)3-4-10(11)7-13-16-14(17(24)26-13)15(22-18(21)23-16)12-2-1-5-25-12/h1-6,13H,7H2,(H2,21,22,23)
InChIKeyIBBKZWJIIKDHHD-UHFFFAOYSA-N
MW350.31 g/mol
LogP2.78
Rot. Bonds3

About 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile

4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile (PubChem CID 146364741) has the molecular formula C18H11FN4O3 and a molecular weight of 350.31 g/mol. Its IUPAC name is 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile
PubChem CID146364741
Molecular FormulaC18H11FN4O3
Molecular Weight350.31 g/mol
Exact Mass350.08
IUPAC Name4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIInChI=1S/C18H11FN4O3/c19-11-6-9(8-20)3-4-10(11)7-13-16-14(17(24)26-13)15(22-18(21)23-16)12-2-1-5-25-12/h1-6,13H,7H2,(H2,21,22,23)
InChIKeyIBBKZWJIIKDHHD-UHFFFAOYSA-N
XLogP2.78
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile (CID 146364741) is 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)c(F)c1.
What is the InChIKey of 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is IBBKZWJIIKDHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3/c19-11-6-9(8-20)3-4-10(11)7-13-16-14(17(24)26-13)15(22-18(21)23-16)12-2-1-5-25-12/h1-6,13H,7H2,(H2,21,22,23).
What are the key properties of 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile?
4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 350.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 146364741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).