ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate

C15H15N3O5 — CID 11278538

IUPACethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5/c1-4-23-15(20)10(3)8-11-13(18(21)22)14(19)17-6-5-9(2)7-12(17)16-11/h5-8H,4H2,1-3H3/b10-8+
InChIKeyXZLCSYALSMZNLO-CSKARUKUSA-N
MW317.30 g/mol
LogP1.88
Rot. Bonds4

About ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate

ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate (PubChem CID 11278538) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate
PubChem CID11278538
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5/c1-4-23-15(20)10(3)8-11-13(18(21)22)14(19)17-6-5-9(2)7-12(17)16-11/h5-8H,4H2,1-3H3/b10-8+
InChIKeyXZLCSYALSMZNLO-CSKARUKUSA-N
XLogP1.88
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 101103833
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140
ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate
CID 10471809
2-chloro-7-methyl-3-nitroimidazo[1,2-a]pyridine
CID 28945252
ethyl (E)-3-(3-bromofuran-2-yl)-2-methylprop-2-enoate
CID 106885924
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
4,8-dimethylpyrido[1,2-a]pyrimidin-2-one
CID 599966
ethyl N-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]carbamate
CID 23938620
ethyl 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 104503671
1-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)propan-2-one
CID 84670710
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate (CID 11278538) is ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate is CCOC(=O)/C(C)=C/c1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate?
The InChIKey is XZLCSYALSMZNLO-CSKARUKUSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-4-23-15(20)10(3)8-11-13(18(21)22)14(19)17-6-5-9(2)7-12(17)16-11/h5-8H,4H2,1-3H3/b10-8+.
What are the key properties of ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate has a molecular weight of 317.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate is sourced from PubChem (CID 11278538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).