(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate

C17H11BrF2N2O4 — CID 2468425

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H11BrF2N2O4/c18-11-4-5-14-21-12(7-15(23)22(14)8-11)9-25-16(24)10-2-1-3-13(6-10)26-17(19)20/h1-8,17H,9H2
InChIKeyWHKCYQKOUDVELK-UHFFFAOYSA-N
MW425.19 g/mol
LogP3.42
Rot. Bonds5

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate (PubChem CID 2468425) has the molecular formula C17H11BrF2N2O4 and a molecular weight of 425.19 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
PubChem CID2468425
Molecular FormulaC17H11BrF2N2O4
Molecular Weight425.19 g/mol
Exact Mass423.99
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H11BrF2N2O4/c18-11-4-5-14-21-12(7-15(23)22(14)8-11)9-25-16(24)10-2-1-3-13(6-10)26-17(19)20/h1-8,17H,9H2
InChIKeyWHKCYQKOUDVELK-UHFFFAOYSA-N
XLogP3.42
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 2088251
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 2429966
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 2462377
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16287647
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate
CID 2079071
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2469055
9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl 3-methoxybenzoate
CID 60173387
9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl 3-propoxybenzoate
CID 60173398
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(trifluoromethoxy)benzoate
CID 2469001
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2470032
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate
CID 2485013
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
CID 2640342

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate (CID 2468425) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cccc(OC(F)F)c1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate?
The InChIKey is WHKCYQKOUDVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N2O4/c18-11-4-5-14-21-12(7-15(23)22(14)8-11)9-25-16(24)10-2-1-3-13(6-10)26-17(19)20/h1-8,17H,9H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate has a molecular weight of 425.19 g/mol, XLogP of 3.42, 5 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 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2468425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).