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

C18H11FN4O3 — CID 146364895

IUPAC4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1F
InChIInChI=1S/C18H11FN4O3/c19-11-6-9(3-4-10(11)8-20)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)
InChIKeyQAUAURPEIMYTSK-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]-2-fluorobenzonitrile

4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile (PubChem CID 146364895) 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]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile
PubChem CID146364895
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]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1F
InChIInChI=1S/C18H11FN4O3/c19-11-6-9(3-4-10(11)8-20)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)
InChIKeyQAUAURPEIMYTSK-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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Related Compounds

2-Amino-4-furan-2-yl-6-phenyl-pyrimidine-5-carbonitrile
CID 9813876
2-Amino-4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidine-5-carbonitrile
CID 166628117
4-(Furan-2-yl)-2-(methylamino)-6-phenylpyrimidine-5-carbonitrile
CID 166631976
2-amino-7-[(2-chloro-4-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344757
2-amino-4-(furan-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
CID 146344768
2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
CID 146344774
2-amino-7-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344775
2-amino-7-[(2-chloro-6-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344776
2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344778
2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344779
2-Amino-7-[(2-fluorophenyl)methyl]-7-methyl-4-(5-methylfuran-2-yl)furo[3,4-d]pyrimidin-5-one
CID 146344781
2-amino-7-[(2,6-difluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344782

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]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile (CID 146364895) is 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-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]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1F.
What is the InChIKey of 4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is QAUAURPEIMYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3/c19-11-6-9(3-4-10(11)8-20)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]-2-fluorobenzonitrile?
4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-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]-2-fluorobenzonitrile is sourced from PubChem (CID 146364895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).