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

C19H12ClF3N2O3 — CID 146364736

IUPAC2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(Cl)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C19H12ClF3N2O3/c1-9-6-7-12(27-9)15-14-16(25-18(20)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(21,22)23/h2-7,13H,8H2,1H3
InChIKeyXVESGPZNJMKESZ-UHFFFAOYSA-N
MW408.76 g/mol
LogP5.17
Rot. Bonds3

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

2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146364736) has the molecular formula C19H12ClF3N2O3 and a molecular weight of 408.76 g/mol. Its IUPAC name is 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146364736
Molecular FormulaC19H12ClF3N2O3
Molecular Weight408.76 g/mol
Exact Mass408.05
IUPAC Name2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(Cl)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C19H12ClF3N2O3/c1-9-6-7-12(27-9)15-14-16(25-18(20)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(21,22)23/h2-7,13H,8H2,1H3
InChIKeyXVESGPZNJMKESZ-UHFFFAOYSA-N
XLogP5.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one (CID 146364736) is 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(Cl)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.
What is the InChIKey of 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is XVESGPZNJMKESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3/c1-9-6-7-12(27-9)15-14-16(25-18(20)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(21,22)23/h2-7,13H,8H2,1H3.
What are the key properties of 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 408.76 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).