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

C19H14BrF2N3O5 — CID 2462377

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H14BrF2N3O5/c20-12-4-5-15-24-13(7-16(26)25(15)9-12)10-29-17(27)8-23-18(28)11-2-1-3-14(6-11)30-19(21)22/h1-7,9,19H,8,10H2,(H,23,28)
InChIKeyYQVMZNXCRHRIOR-UHFFFAOYSA-N
MW482.24 g/mol
LogP2.53
Rot. Bonds7

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 2462377) has the molecular formula C19H14BrF2N3O5 and a molecular weight of 482.24 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID2462377
Molecular FormulaC19H14BrF2N3O5
Molecular Weight482.24 g/mol
Exact Mass481.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESO=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H14BrF2N3O5/c20-12-4-5-15-24-13(7-16(26)25(15)9-12)10-29-17(27)8-23-18(28)11-2-1-3-14(6-11)30-19(21)22/h1-7,9,19H,8,10H2,(H,23,28)
InChIKeyYQVMZNXCRHRIOR-UHFFFAOYSA-N
XLogP2.53
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 2462377) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is YQVMZNXCRHRIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N3O5/c20-12-4-5-15-24-13(7-16(26)25(15)9-12)10-29-17(27)8-23-18(28)11-2-1-3-14(6-11)30-19(21)22/h1-7,9,19H,8,10H2,(H,23,28).
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 482.24 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 2462377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).