(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate

C17H10BrF3N2O4 — CID 2469001

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H10BrF3N2O4/c18-11-3-6-14-22-12(7-15(24)23(14)8-11)9-26-16(25)10-1-4-13(5-2-10)27-17(19,20)21/h1-8H,9H2
InChIKeyLLOISAGYWKVCKP-UHFFFAOYSA-N
MW443.18 g/mol
LogP3.71
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate (PubChem CID 2469001) has the molecular formula C17H10BrF3N2O4 and a molecular weight of 443.18 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate
PubChem CID2469001
Molecular FormulaC17H10BrF3N2O4
Molecular Weight443.18 g/mol
Exact Mass441.98
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H10BrF3N2O4/c18-11-3-6-14-22-12(7-15(24)23(14)8-11)9-26-16(25)10-1-4-13(5-2-10)27-17(19,20)21/h1-8H,9H2
InChIKeyLLOISAGYWKVCKP-UHFFFAOYSA-N
XLogP3.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate (CID 2469001) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate?
The InChIKey is LLOISAGYWKVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2O4/c18-11-3-6-14-22-12(7-15(24)23(14)8-11)9-26-16(25)10-1-4-13(5-2-10)27-17(19,20)21/h1-8H,9H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate has a molecular weight of 443.18 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 2469001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).