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

C19H17BrN2O5 — CID 2429966

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC
InChIInChI=1S/C19H17BrN2O5/c1-25-15-5-3-12(7-16(15)26-2)8-19(24)27-11-14-9-18(23)22-10-13(20)4-6-17(22)21-14/h3-7,9-10H,8,11H2,1-2H3
InChIKeyNLIJLSIIYDVJOZ-UHFFFAOYSA-N
MW433.26 g/mol
LogP2.76
Rot. Bonds6

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 2429966) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID2429966
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC
InChIInChI=1S/C19H17BrN2O5/c1-25-15-5-3-12(7-16(15)26-2)8-19(24)27-11-14-9-18(23)22-10-13(20)4-6-17(22)21-14/h3-7,9-10H,8,11H2,1-2H3
InChIKeyNLIJLSIIYDVJOZ-UHFFFAOYSA-N
XLogP2.76
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 2088251
2-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 6224254
3-Ethoxy-4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzaldehyde
CID 2087618
3-(3,4-Dimethoxyphenyl)-2-(4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 76313832
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2469055
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7542886
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,3,4-trimethoxybenzoate
CID 7679170
[7-Chloro-4-oxo-3-(3,4,5-trimethoxyphenyl)pyrido[1,2-a]pyrimidin-2-yl]methyl acetate
CID 101543145
(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-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)-3-methoxybenzoate
CID 7680304

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate (CID 2429966) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is NLIJLSIIYDVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-25-15-5-3-12(7-16(15)26-2)8-19(24)27-11-14-9-18(23)22-10-13(20)4-6-17(22)21-14/h3-7,9-10H,8,11H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 433.26 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 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-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 2429966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).