2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C23H25ClN2O3 — CID 9027137

IUPAC2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(/C=C(\Cl)c2cc(=O)n3c(C)cccc3n2)ccc1OCCC(C)C
InChIInChI=1S/C23H25ClN2O3/c1-15(2)10-11-29-20-9-8-17(13-21(20)28-4)12-18(24)19-14-23(27)26-16(3)6-5-7-22(26)25-19/h5-9,12-15H,10-11H2,1-4H3/b18-12-
InChIKeyHLGILVVRMWPLRE-PDGQHHTCSA-N
MW412.92 g/mol
LogP5.17
Rot. Bonds7

About 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9027137) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9027137
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(/C=C(\Cl)c2cc(=O)n3c(C)cccc3n2)ccc1OCCC(C)C
InChIInChI=1S/C23H25ClN2O3/c1-15(2)10-11-29-20-9-8-17(13-21(20)28-4)12-18(24)19-14-23(27)26-16(3)6-5-7-22(26)25-19/h5-9,12-15H,10-11H2,1-4H3/b18-12-
InChIKeyHLGILVVRMWPLRE-PDGQHHTCSA-N
XLogP5.17
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-chloro-2-(4-methoxy-3-propoxyphenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9027205
2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9027218
2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9032368
2-[(Z)-1-chloro-2-(4-methoxy-3-propoxyphenyl)ethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9032588
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
(4E)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214181
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883525
2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
CID 135725671
[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8774843

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9027137) is 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is COc1cc(/C=C(\Cl)c2cc(=O)n3c(C)cccc3n2)ccc1OCCC(C)C.
What is the InChIKey of 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HLGILVVRMWPLRE-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-15(2)10-11-29-20-9-8-17(13-21(20)28-4)12-18(24)19-14-23(27)26-16(3)6-5-7-22(26)25-19/h5-9,12-15H,10-11H2,1-4H3/b18-12-.
What are the key properties of 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 412.92 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9027137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).