3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one

C19H21ClN2O2 — CID 143787901

IUPAC3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C/C(=C\C=C/C)COc1cccn2c(=O)c(CCCl)c(C)nc12
InChIInChI=1S/C19H21ClN2O2/c1-4-6-8-15(5-2)13-24-17-9-7-12-22-18(17)21-14(3)16(10-11-20)19(22)23/h4-9,12H,2,10-11,13H2,1,3H3/b6-4-,15-8+
InChIKeyKWAJPGZNFRPCOI-KKMCOEOTSA-N
MW344.84 g/mol
LogP3.85
Rot. Bonds7

About 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one

3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 143787901) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID143787901
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C/C(=C\C=C/C)COc1cccn2c(=O)c(CCCl)c(C)nc12
InChIInChI=1S/C19H21ClN2O2/c1-4-6-8-15(5-2)13-24-17-9-7-12-22-18(17)21-14(3)16(10-11-20)19(22)23/h4-9,12H,2,10-11,13H2,1,3H3/b6-4-,15-8+
InChIKeyKWAJPGZNFRPCOI-KKMCOEOTSA-N
XLogP3.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one (CID 143787901) is 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one is C=C/C(=C\C=C/C)COc1cccn2c(=O)c(CCCl)c(C)nc12.
What is the InChIKey of 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KWAJPGZNFRPCOI-KKMCOEOTSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-4-6-8-15(5-2)13-24-17-9-7-12-22-18(17)21-14(3)16(10-11-20)19(22)23/h4-9,12H,2,10-11,13H2,1,3H3/b6-4-,15-8+.
What are the key properties of 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 344.84 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 143787901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).