2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C21H14ClN3O4 — CID 9027151

IUPAC2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(/C(Cl)=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)n12
InChIInChI=1S/C21H14ClN3O4/c1-13-3-2-4-20-23-18(12-21(26)24(13)20)17(22)11-16-9-10-19(29-16)14-5-7-15(8-6-14)25(27)28/h2-12H,1H3/b17-11-
InChIKeyWTZSDQJFFQOCRG-BOPFTXTBSA-N
MW407.81 g/mol
LogP4.91
Rot. Bonds4

About 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9027151) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9027151
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(/C(Cl)=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)n12
InChIInChI=1S/C21H14ClN3O4/c1-13-3-2-4-20-23-18(12-21(26)24(13)20)17(22)11-16-9-10-19(29-16)14-5-7-15(8-6-14)25(27)28/h2-12H,1H3/b17-11-
InChIKeyWTZSDQJFFQOCRG-BOPFTXTBSA-N
XLogP4.91
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-chloro-2-(3-methylphenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9027086
2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9027218
6-methyl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 115023262
5-methyl-2-(4-nitrophenyl)-3-nitrosoimidazo[1,2-a]pyridine
CID 82356477
(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126045189
(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839854
(5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18836750
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
4-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 171981355
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771792

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9027151) is 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(/C(Cl)=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)n12.
What is the InChIKey of 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WTZSDQJFFQOCRG-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-13-3-2-4-20-23-18(12-21(26)24(13)20)17(22)11-16-9-10-19(29-16)14-5-7-15(8-6-14)25(27)28/h2-12H,1H3/b17-11-.
What are the key properties of 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 407.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9027151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).