[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium

C17H15ClN3O3+ — CID 163811261

IUPAC[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
SMILESCOC(=O)c1c(Nc2cccc([ClH+])c2)nc2c(C)cccn2c1=O
InChIInChI=1S/C17H14ClN3O3/c1-10-5-4-8-21-15(10)20-14(13(16(21)22)17(23)24-2)19-12-7-3-6-11(18)9-12/h3-9,18H,1-2H3/p+1
InChIKeyNNLPFINGMOLVPT-UHFFFAOYSA-O
MW344.78 g/mol
LogP2.23
Rot. Bonds3

About [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium

[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium (PubChem CID 163811261) has the molecular formula C17H15ClN3O3+ and a molecular weight of 344.78 g/mol. Its IUPAC name is [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium.

Molecular Properties

Compound Name[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
PubChem CID163811261
Molecular FormulaC17H15ClN3O3+
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
SMILESCOC(=O)c1c(Nc2cccc([ClH+])c2)nc2c(C)cccn2c1=O
InChIInChI=1S/C17H14ClN3O3/c1-10-5-4-8-21-15(10)20-14(13(16(21)22)17(23)24-2)19-12-7-3-6-11(18)9-12/h3-9,18H,1-2H3/p+1
InChIKeyNNLPFINGMOLVPT-UHFFFAOYSA-O
XLogP2.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
CID 163765969
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612425
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 53330912
2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
2-(cyclohexylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612427
2-hydroxy-N-(2-methoxyethyl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135680949
methyl 6-amino-7-benzyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 5239933
9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidine-3-carbonyl fluoride
CID 53328441
3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21237341

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
The IUPAC name of [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium (CID 163811261) is [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium.
What is the SMILES notation for [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
The canonical SMILES for [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium is COC(=O)c1c(Nc2cccc([ClH+])c2)nc2c(C)cccn2c1=O.
What is the InChIKey of [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
The InChIKey is NNLPFINGMOLVPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14ClN3O3/c1-10-5-4-8-21-15(10)20-14(13(16(21)22)17(23)24-2)19-12-7-3-6-11(18)9-12/h3-9,18H,1-2H3/p+1.
What are the key properties of [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium has a molecular weight of 344.78 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium is sourced from PubChem (CID 163811261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).