7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one

C20H14F4N2O4 — CID 146364965

IUPAC7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESCOc1nc(-c2ccc(C)o2)c2c(n1)C(Cc1ccc(F)cc1C(F)(F)F)OC2=O
InChIInChI=1S/C20H14F4N2O4/c1-9-3-6-13(29-9)16-15-17(26-19(25-16)28-2)14(30-18(15)27)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-6,8,14H,7H2,1-2H3
InChIKeyIMBYQCVSSLJQHD-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.67
Rot. Bonds4

About 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one

7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146364965) has the molecular formula C20H14F4N2O4 and a molecular weight of 422.33 g/mol. Its IUPAC name is 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146364965
Molecular FormulaC20H14F4N2O4
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Name7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESCOc1nc(-c2ccc(C)o2)c2c(n1)C(Cc1ccc(F)cc1C(F)(F)F)OC2=O
InChIInChI=1S/C20H14F4N2O4/c1-9-3-6-13(29-9)16-15-17(26-19(25-16)28-2)14(30-18(15)27)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-6,8,14H,7H2,1-2H3
InChIKeyIMBYQCVSSLJQHD-UHFFFAOYSA-N
XLogP4.67
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (CID 146364965) is 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is COc1nc(-c2ccc(C)o2)c2c(n1)C(Cc1ccc(F)cc1C(F)(F)F)OC2=O.
What is the InChIKey of 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is IMBYQCVSSLJQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O4/c1-9-3-6-13(29-9)16-15-17(26-19(25-16)28-2)14(30-18(15)27)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 422.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).