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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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).