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

C19H11F6N3O3 — CID 146344778

IUPAC2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESNc1nc(-c2ccco2)c2c(n1)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC2=O
InChIInChI=1S/C19H11F6N3O3/c20-18(21,22)9-4-8(5-10(7-9)19(23,24)25)6-12-15-13(16(29)31-12)14(27-17(26)28-15)11-2-1-3-30-11/h1-5,7,12H,6H2,(H2,26,27,28)
InChIKeyHHFSBHAGUAXCNW-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.81
Rot. Bonds3

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

2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 146344778) has the molecular formula C19H11F6N3O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID146344778
Molecular FormulaC19H11F6N3O3
Molecular Weight443.30 g/mol
Exact Mass443.07
IUPAC Name2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one
SMILESNc1nc(-c2ccco2)c2c(n1)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC2=O
InChIInChI=1S/C19H11F6N3O3/c20-18(21,22)9-4-8(5-10(7-9)19(23,24)25)6-12-15-13(16(29)31-12)14(27-17(26)28-15)11-2-1-3-30-11/h1-5,7,12H,6H2,(H2,26,27,28)
InChIKeyHHFSBHAGUAXCNW-UHFFFAOYSA-N
XLogP4.81
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one (CID 146344778) is 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is Nc1nc(-c2ccco2)c2c(n1)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC2=O.
What is the InChIKey of 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is HHFSBHAGUAXCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O3/c20-18(21,22)9-4-8(5-10(7-9)19(23,24)25)6-12-15-13(16(29)31-12)14(27-17(26)28-15)11-2-1-3-30-11/h1-5,7,12H,6H2,(H2,26,27,28).
What are the key properties of 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one?
2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 443.30 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).