2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one

C17H16ClN3O3 — CID 143923014

IUPAC2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(Nc2ccc(O)c(Cl)c2)nc2c(OC)cccn2c1=O
InChIInChI=1S/C17H16ClN3O3/c1-3-11-15(19-10-6-7-13(22)12(18)9-10)20-16-14(24-2)5-4-8-21(16)17(11)23/h4-9,19,22H,3H2,1-2H3
InChIKeyPDINMAANSRUKQD-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one

2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 143923014) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID143923014
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(Nc2ccc(O)c(Cl)c2)nc2c(OC)cccn2c1=O
InChIInChI=1S/C17H16ClN3O3/c1-3-11-15(19-10-6-7-13(22)12(18)9-10)20-16-14(24-2)5-4-8-21(16)17(11)23/h4-9,19,22H,3H2,1-2H3
InChIKeyPDINMAANSRUKQD-UHFFFAOYSA-N
XLogP3.37
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 123555660
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 71184568
2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 53329345
2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
3-bromo-9-methoxy-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-4-one
CID 53328986
9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidine-3-carbonyl fluoride
CID 53328441
4-N-(3-chloro-4-methoxyphenyl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80763195
2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 90290511
2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 123173736
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
2-chloro-4-[(2-methoxyphenyl)methylamino]phenol
CID 107678386
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one (CID 143923014) is 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one is CCc1c(Nc2ccc(O)c(Cl)c2)nc2c(OC)cccn2c1=O.
What is the InChIKey of 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PDINMAANSRUKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-3-11-15(19-10-6-7-13(22)12(18)9-10)20-16-14(24-2)5-4-8-21(16)17(11)23/h4-9,19,22H,3H2,1-2H3.
What are the key properties of 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one?
2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 345.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 143923014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).