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

C19H18FN5O3 — CID 133322767

IUPAC2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCC(Nc3ccccc3F)CC2)nc2ccccn12
InChIInChI=1S/C19H18FN5O3/c20-14-5-1-2-6-15(14)21-13-8-11-23(12-9-13)18-17(25(27)28)19(26)24-10-4-3-7-16(24)22-18/h1-7,10,13,21H,8-9,11-12H2
InChIKeyNRUKWOMFZQHZME-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.82
Rot. Bonds4

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

2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133322767) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133322767
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCC(Nc3ccccc3F)CC2)nc2ccccn12
InChIInChI=1S/C19H18FN5O3/c20-14-5-1-2-6-15(14)21-13-8-11-23(12-9-13)18-17(25(27)28)19(26)24-10-4-3-7-16(24)22-18/h1-7,10,13,21H,8-9,11-12H2
InChIKeyNRUKWOMFZQHZME-UHFFFAOYSA-N
XLogP2.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
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
N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560132
2-(2,5-dimethylpiperidin-1-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133333249
2-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133330520
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 43049504
2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92856330
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 42954841
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-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560149
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133322767) is 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCC(Nc3ccccc3F)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NRUKWOMFZQHZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-14-5-1-2-6-15(14)21-13-8-11-23(12-9-13)18-17(25(27)28)19(26)24-10-4-3-7-16(24)22-18/h1-7,10,13,21H,8-9,11-12H2.
What are the key properties of 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 383.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133322767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).