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

C19H13F4N3O3 — CID 146344832

IUPAC2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C19H13F4N3O3/c1-8-2-5-12(28-8)15-14-16(26-18(24)25-15)13(29-17(14)27)6-9-3-4-10(20)7-11(9)19(21,22)23/h2-5,7,13H,6H2,1H3,(H2,24,25,26)
InChIKeyCUKMGLVIJDUFHO-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.24
Rot. Bonds3

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

2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146344832) has the molecular formula C19H13F4N3O3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146344832
Molecular FormulaC19H13F4N3O3
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C19H13F4N3O3/c1-8-2-5-12(28-8)15-14-16(26-18(24)25-15)13(29-17(14)27)6-9-3-4-10(20)7-11(9)19(21,22)23/h2-5,7,13H,6H2,1H3,(H2,24,25,26)
InChIKeyCUKMGLVIJDUFHO-UHFFFAOYSA-N
XLogP4.24
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (CID 146344832) is 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is CUKMGLVIJDUFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O3/c1-8-2-5-12(28-8)15-14-16(26-18(24)25-15)13(29-17(14)27)6-9-3-4-10(20)7-11(9)19(21,22)23/h2-5,7,13H,6H2,1H3,(H2,24,25,26).
What are the key properties of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 407.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).