2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C16H18F3N5O3 — CID 75400030

IUPAC2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(F)(F)F)CCN1c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N5O3/c1-15(2)9-21(10-16(17,18)19)7-8-23(15)13-12(24(26)27)14(25)22-6-4-3-5-11(22)20-13/h3-6H,7-10H2,1-2H3
InChIKeyIZWDGPHKJUMZFH-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.07
Rot. Bonds3

About 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 75400030) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID75400030
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(F)(F)F)CCN1c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N5O3/c1-15(2)9-21(10-16(17,18)19)7-8-23(15)13-12(24(26)27)14(25)22-6-4-3-5-11(22)20-13/h3-6H,7-10H2,1-2H3
InChIKeyIZWDGPHKJUMZFH-UHFFFAOYSA-N
XLogP2.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 75400030) is 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is CC1(C)CN(CC(F)(F)F)CCN1c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IZWDGPHKJUMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-15(2)9-21(10-16(17,18)19)7-8-23(15)13-12(24(26)27)14(25)22-6-4-3-5-11(22)20-13/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 385.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 75400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).