2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C23H20ClN5O3S — CID 46571497

IUPAC2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccccn12
InChIInChI=1S/C23H20ClN5O3S/c24-18-6-2-1-5-17(18)19-9-8-16(33-19)15-26-11-13-27(14-12-26)22-21(29(31)32)23(30)28-10-4-3-7-20(28)25-22/h1-10H,11-15H2
InChIKeyPVSFIZYITVUPHW-UHFFFAOYSA-N
MW481.97 g/mol
LogP4.31
Rot. Bonds5

About 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46571497) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46571497
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccccn12
InChIInChI=1S/C23H20ClN5O3S/c24-18-6-2-1-5-17(18)19-9-8-16(33-19)15-26-11-13-27(14-12-26)22-21(29(31)32)23(30)28-10-4-3-7-20(28)25-22/h1-10H,11-15H2
InChIKeyPVSFIZYITVUPHW-UHFFFAOYSA-N
XLogP4.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.31
H-Bond Donors ≤ 50
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 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46571497) is 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PVSFIZYITVUPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c24-18-6-2-1-5-17(18)19-9-8-16(33-19)15-26-11-13-27(14-12-26)22-21(29(31)32)23(30)28-10-4-3-7-20(28)25-22/h1-10H,11-15H2.
What are the key properties of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 481.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46571497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).