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

C18H11BrF3N3O4 — CID 149132301

IUPAC2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
SMILESNc1nc(-c2ccc(Br)o2)c2c(n1)C(Cc1ccccc1OC(F)(F)F)OC2=O
InChIInChI=1S/C18H11BrF3N3O4/c19-12-6-5-10(27-12)14-13-15(25-17(23)24-14)11(28-16(13)26)7-8-3-1-2-4-9(8)29-18(20,21)22/h1-6,11H,7H2,(H2,23,24,25)
InChIKeyRCXPALUOQTYNDB-UHFFFAOYSA-N
MW470.20 g/mol
LogP4.43
Rot. Bonds4

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

2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one (PubChem CID 149132301) has the molecular formula C18H11BrF3N3O4 and a molecular weight of 470.20 g/mol. Its IUPAC name is 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
PubChem CID149132301
Molecular FormulaC18H11BrF3N3O4
Molecular Weight470.20 g/mol
Exact Mass468.99
IUPAC Name2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
SMILESNc1nc(-c2ccc(Br)o2)c2c(n1)C(Cc1ccccc1OC(F)(F)F)OC2=O
InChIInChI=1S/C18H11BrF3N3O4/c19-12-6-5-10(27-12)14-13-15(25-17(23)24-14)11(28-16(13)26)7-8-3-1-2-4-9(8)29-18(20,21)22/h1-6,11H,7H2,(H2,23,24,25)
InChIKeyRCXPALUOQTYNDB-UHFFFAOYSA-N
XLogP4.43
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one (CID 149132301) is 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one is Nc1nc(-c2ccc(Br)o2)c2c(n1)C(Cc1ccccc1OC(F)(F)F)OC2=O.
What is the InChIKey of 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
The InChIKey is RCXPALUOQTYNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3N3O4/c19-12-6-5-10(27-12)14-13-15(25-17(23)24-14)11(28-16(13)26)7-8-3-1-2-4-9(8)29-18(20,21)22/h1-6,11H,7H2,(H2,23,24,25).
What are the key properties of 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one?
2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one has a molecular weight of 470.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromofuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 149132301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).