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

C19H15BrN2O3 — CID 7546927

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCc1ccc2nc(COC(=O)/C=C/c3cccc(Br)c3)cc(=O)n2c1
InChIInChI=1S/C19H15BrN2O3/c1-13-5-7-17-21-16(10-18(23)22(17)11-13)12-25-19(24)8-6-14-3-2-4-15(20)9-14/h2-11H,12H2,1H3/b8-6+
InChIKeyARLPPSIDTJDVFD-SOFGYWHQSA-N
MW399.24 g/mol
LogP3.52
Rot. Bonds4

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7546927) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7546927
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCc1ccc2nc(COC(=O)/C=C/c3cccc(Br)c3)cc(=O)n2c1
InChIInChI=1S/C19H15BrN2O3/c1-13-5-7-17-21-16(10-18(23)22(17)11-13)12-25-19(24)8-6-14-3-2-4-15(20)9-14/h2-11H,12H2,1H3/b8-6+
InChIKeyARLPPSIDTJDVFD-SOFGYWHQSA-N
XLogP3.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549381
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736337
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8536051
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8565907
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoate
CID 51237236
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-phenylacetate
CID 7542151
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5188012
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 46814586
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853383

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (CID 7546927) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is Cc1ccc2nc(COC(=O)/C=C/c3cccc(Br)c3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is ARLPPSIDTJDVFD-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-13-5-7-17-21-16(10-18(23)22(17)11-13)12-25-19(24)8-6-14-3-2-4-15(20)9-14/h2-11H,12H2,1H3/b8-6+.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 399.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7546927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).