2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one

C14H16N4O4S — CID 133408519

IUPAC2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(SCCN2CCOCC2)nc2ccccn12
InChIInChI=1S/C14H16N4O4S/c19-14-12(18(20)21)13(15-11-3-1-2-4-17(11)14)23-10-7-16-5-8-22-9-6-16/h1-4H,5-10H2
InChIKeyHVRFAMFWOJDRQI-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.03
Rot. Bonds5

About 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133408519) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133408519
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(SCCN2CCOCC2)nc2ccccn12
InChIInChI=1S/C14H16N4O4S/c19-14-12(18(20)21)13(15-11-3-1-2-4-17(11)14)23-10-7-16-5-8-22-9-6-16/h1-4H,5-10H2
InChIKeyHVRFAMFWOJDRQI-UHFFFAOYSA-N
XLogP1.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55523142
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
CID 42947555
4-[2-[(5-nitro-6-phenyl-2-pyridinyl)sulfanyl]ethyl]morpholine
CID 133408465
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 24508583
2-(3-morpholin-4-ylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 59225842
2-(2-piperidin-1-ylethylsulfanyl)pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256655
2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 133413478
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133374442
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133408519) is 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(SCCN2CCOCC2)nc2ccccn12.
What is the InChIKey of 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HVRFAMFWOJDRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-14-12(18(20)21)13(15-11-3-1-2-4-17(11)14)23-10-7-16-5-8-22-9-6-16/h1-4H,5-10H2.
What are the key properties of 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 336.37 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethylsulfanyl)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133408519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).