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

C18H13BrFN3O4 — CID 2400757

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc(F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H13BrFN3O4/c19-12-4-5-15-22-14(7-16(24)23(15)9-12)10-27-17(25)8-21-18(26)11-2-1-3-13(20)6-11/h1-7,9H,8,10H2,(H,21,26)
InChIKeyISTYCRNVMYLXDK-UHFFFAOYSA-N
MW434.22 g/mol
LogP2.07
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 2400757) has the molecular formula C18H13BrFN3O4 and a molecular weight of 434.22 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID2400757
Molecular FormulaC18H13BrFN3O4
Molecular Weight434.22 g/mol
Exact Mass433.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc(F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C18H13BrFN3O4/c19-12-4-5-15-22-14(7-16(24)23(15)9-12)10-27-17(25)8-21-18(26)11-2-1-3-13(20)6-11/h1-7,9H,8,10H2,(H,21,26)
InChIKeyISTYCRNVMYLXDK-UHFFFAOYSA-N
XLogP2.07
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 52.07
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-benzamidoacetate
CID 2077572
3-[(4-Fluorobenzoyl)amino]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 2351911
(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
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-[(4-fluorophenyl)formamido]acetate
CID 16026770
{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl 2-[(4-fluorophenyl)formamido]acetate
CID 7877577
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-[(2-fluorophenyl)formamido]acetate
CID 4313208
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4856006
Ethyl 2-[(2-fluorobenzoyl)imino]-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 2058550
Ethyl 2-[(4-fluorobenzoyl)imino]-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 2152393
N-(2,5-dioxo-2h,5h-pyrano[2,3-d]-pyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 129733717
Ethyl 2-[(3-fluorobenzoyl)imino]-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 2058549

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate (CID 2400757) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc(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-fluorobenzoyl)amino]acetate?
The InChIKey is ISTYCRNVMYLXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O4/c19-12-4-5-15-22-14(7-16(24)23(15)9-12)10-27-17(25)8-21-18(26)11-2-1-3-13(20)6-11/h1-7,9H,8,10H2,(H,21,26).
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 434.22 g/mol, XLogP of 2.07, 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-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 2400757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).