3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C20H21N5O3 — CID 55523228

IUPAC3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(CCc3ccccc3)CC2)nc2ccccn12
InChIInChI=1S/C20H21N5O3/c26-20-18(25(27)28)19(21-17-8-4-5-10-24(17)20)23-14-12-22(13-15-23)11-9-16-6-2-1-3-7-16/h1-8,10H,9,11-15H2
InChIKeyBVVQNNHYIYWWTL-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.97
Rot. Bonds5

About 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 55523228) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID55523228
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(CCc3ccccc3)CC2)nc2ccccn12
InChIInChI=1S/C20H21N5O3/c26-20-18(25(27)28)19(21-17-8-4-5-10-24(17)20)23-14-12-22(13-15-23)11-9-16-6-2-1-3-7-16/h1-8,10H,9,11-15H2
InChIKeyBVVQNNHYIYWWTL-UHFFFAOYSA-N
XLogP1.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 43049504
3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133377135
3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133276187
N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide
CID 55522816
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 42954841
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46571497
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560132
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
CID 42947555
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560149
2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133322767

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 55523228) is 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCN(CCc3ccccc3)CC2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BVVQNNHYIYWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-20-18(25(27)28)19(21-17-8-4-5-10-24(17)20)23-14-12-22(13-15-23)11-9-16-6-2-1-3-7-16/h1-8,10H,9,11-15H2.
What are the key properties of 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 379.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55523228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).