6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one

C17H20FN5O4 — CID 11987533

IUPAC6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one
SMILESCc1nc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c(=O)n1CCO
InChIInChI=1S/C17H20FN5O4/c1-12-19-16(15(23(26)27)17(25)22(12)10-11-24)21-8-6-20(7-9-21)14-4-2-13(18)3-5-14/h2-5,24H,6-11H2,1H3
InChIKeyWWMAVCQJXALCEP-UHFFFAOYSA-N
MW377.38 g/mol
LogP0.92
Rot. Bonds5

About 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one

6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one (PubChem CID 11987533) has the molecular formula C17H20FN5O4 and a molecular weight of 377.38 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one
PubChem CID11987533
Molecular FormulaC17H20FN5O4
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Name6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one
SMILESCc1nc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c(=O)n1CCO
InChIInChI=1S/C17H20FN5O4/c1-12-19-16(15(23(26)27)17(25)22(12)10-11-24)21-8-6-20(7-9-21)14-4-2-13(18)3-5-14/h2-5,24H,6-11H2,1H3
InChIKeyWWMAVCQJXALCEP-UHFFFAOYSA-N
XLogP0.92
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one?
The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one (CID 11987533) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one.
What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one?
The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one is Cc1nc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c(=O)n1CCO.
What is the InChIKey of 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one?
The InChIKey is WWMAVCQJXALCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4/c1-12-19-16(15(23(26)27)17(25)22(12)10-11-24)21-8-6-20(7-9-21)14-4-2-13(18)3-5-14/h2-5,24H,6-11H2,1H3.
What are the key properties of 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one?
6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one has a molecular weight of 377.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-hydroxyethyl)-2-methyl-5-nitropyrimidin-4-one is sourced from PubChem (CID 11987533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).