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

C18H14BrN3O4 — CID 2077572

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H14BrN3O4/c19-13-6-7-15-21-14(8-16(23)22(15)10-13)11-26-17(24)9-20-18(25)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)
InChIKeyBZZCSPILZMQLLQ-UHFFFAOYSA-N
MW416.23 g/mol
LogP1.93
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate (PubChem CID 2077572) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate
PubChem CID2077572
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H14BrN3O4/c19-13-6-7-15-21-14(8-16(23)22(15)10-13)11-26-17(24)9-20-18(25)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)
InChIKeyBZZCSPILZMQLLQ-UHFFFAOYSA-N
XLogP1.93
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2400757
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2431161
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
CID 3410901
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(phenylformamido)acetate
CID 3993922
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzamidoacetate
CID 7889635
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4856006
N-(2,5-dioxo-2h,5h-pyrano[2,3-d]-pyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 129733717
3-[(4-Fluorobenzoyl)amino]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 2351910
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8257280
(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8257321
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 8276855
(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 8276873

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate (CID 2077572) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate is O=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate?
The InChIKey is BZZCSPILZMQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c19-13-6-7-15-21-14(8-16(23)22(15)10-13)11-26-17(24)9-20-18(25)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25).
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate has a molecular weight of 416.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 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 2-benzamidoacetate is sourced from PubChem (CID 2077572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).