(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C19H13BrF2N2O4 — CID 2470032

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H13BrF2N2O4/c20-13-4-7-16-23-14(9-17(25)24(16)10-13)11-27-18(26)8-3-12-1-5-15(6-2-12)28-19(21)22/h1-10,19H,11H2/b8-3+
InChIKeyZWMJFFPTHQDZJH-FPYGCLRLSA-N
MW451.22 g/mol
LogP3.82
Rot. Bonds6

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 2470032) has the molecular formula C19H13BrF2N2O4 and a molecular weight of 451.22 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID2470032
Molecular FormulaC19H13BrF2N2O4
Molecular Weight451.22 g/mol
Exact Mass450.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H13BrF2N2O4/c20-13-4-7-16-23-14(9-17(25)24(16)10-13)11-27-18(26)8-3-12-1-5-15(6-2-12)28-19(21)22/h1-10,19H,11H2/b8-3+
InChIKeyZWMJFFPTHQDZJH-FPYGCLRLSA-N
XLogP3.82
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 2088251
US12473289, Example 1-36
CID 156409257
(E)-3-[4-(difluoromethoxy)phenyl]-1-(2-propan-2-ylimino-1-pyridinyl)prop-2-en-1-one
CID 41668803
7-bromo-2-(3-fluoro-4-methoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 89739327
tert-butyl 4-(7-(3-fluoro-4-methoxyphenyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 89740706
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
CID 2468425
(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 2-(difluoromethoxy)benzoate
CID 2485013
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 3279588
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
CID 7542288
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7544514
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)benzoate
CID 7680310

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 2470032) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OC(F)F)cc1)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is ZWMJFFPTHQDZJH-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H13BrF2N2O4/c20-13-4-7-16-23-14(9-17(25)24(16)10-13)11-27-18(26)8-3-12-1-5-15(6-2-12)28-19(21)22/h1-10,19H,11H2/b8-3+.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 451.22 g/mol, XLogP of 3.82, 6 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 (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2470032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).