2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C16H17N7O3 — CID 92856330

IUPAC2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCn1cnnc1[C@H]1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H17N7O3/c1-20-10-17-19-14(20)11-5-4-7-21(9-11)15-13(23(25)26)16(24)22-8-3-2-6-12(22)18-15/h2-3,6,8,10-11H,4-5,7,9H2,1H3/t11-/m0/s1
InChIKeyNDPHKNUEQBXGTP-NSHDSACASA-N
MW355.36 g/mol
LogP1.12
Rot. Bonds3

About 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 92856330) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID92856330
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCn1cnnc1[C@H]1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H17N7O3/c1-20-10-17-19-14(20)11-5-4-7-21(9-11)15-13(23(25)26)16(24)22-8-3-2-6-12(22)18-15/h2-3,6,8,10-11H,4-5,7,9H2,1H3/t11-/m0/s1
InChIKeyNDPHKNUEQBXGTP-NSHDSACASA-N
XLogP1.12
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-(2,5-dimethylpiperidin-1-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133333249
tert-butyl N-[[1-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825603
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133377135
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133334788
2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133322767
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 42954841
2-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133330520
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 124880311
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 42885343

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 92856330) is 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is Cn1cnnc1[C@H]1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NDPHKNUEQBXGTP-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N7O3/c1-20-10-17-19-14(20)11-5-4-7-21(9-11)15-13(23(25)26)16(24)22-8-3-2-6-12(22)18-15/h2-3,6,8,10-11H,4-5,7,9H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 355.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 92856330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).