7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one

C18H12ClFN2O4 — CID 146364727

IUPAC7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one
SMILESCOc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(Cl)cc1F)OC2=O
InChIInChI=1S/C18H12ClFN2O4/c1-24-18-21-15(12-3-2-6-25-12)14-16(22-18)13(26-17(14)23)7-9-4-5-10(19)8-11(9)20/h2-6,8,13H,7H2,1H3
InChIKeyYGIOERLEHQOHBA-UHFFFAOYSA-N
MW374.76 g/mol
LogP3.99
Rot. Bonds4

About 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one

7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146364727) has the molecular formula C18H12ClFN2O4 and a molecular weight of 374.76 g/mol. Its IUPAC name is 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146364727
Molecular FormulaC18H12ClFN2O4
Molecular Weight374.76 g/mol
Exact Mass374.05
IUPAC Name7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one
SMILESCOc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(Cl)cc1F)OC2=O
InChIInChI=1S/C18H12ClFN2O4/c1-24-18-21-15(12-3-2-6-25-12)14-16(22-18)13(26-17(14)23)7-9-4-5-10(19)8-11(9)20/h2-6,8,13H,7H2,1H3
InChIKeyYGIOERLEHQOHBA-UHFFFAOYSA-N
XLogP3.99
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-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
2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344785
2-amino-4-(furan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
CID 146344786
2-amino-7-[(2,4-difluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344790
2-amino-7-[(5-chloro-2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
CID 146344796

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one (CID 146364727) is 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one is COc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(Cl)cc1F)OC2=O.
What is the InChIKey of 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is YGIOERLEHQOHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O4/c1-24-18-21-15(12-3-2-6-25-12)14-16(22-18)13(26-17(14)23)7-9-4-5-10(19)8-11(9)20/h2-6,8,13H,7H2,1H3.
What are the key properties of 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one?
7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 374.76 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-2-methoxy-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).