3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine

C18H22N6O2S — CID 3683116

IUPAC3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
SMILESO=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCSC1
InChIInChI=1S/C18H22N6O2S/c25-24(26)16-17(19-13-20-18(16)23-10-11-27-14-23)22-8-6-21(7-9-22)12-15-4-2-1-3-5-15/h1-5,13H,6-12,14H2
InChIKeyOCLGEWNWDOPULZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.22
Rot. Bonds5

About 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine

3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine (PubChem CID 3683116) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine.

Molecular Properties

Compound Name3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
PubChem CID3683116
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
SMILESO=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCSC1
InChIInChI=1S/C18H22N6O2S/c25-24(26)16-17(19-13-20-18(16)23-10-11-27-14-23)22-8-6-21(7-9-22)12-15-4-2-1-3-5-15/h1-5,13H,6-12,14H2
InChIKeyOCLGEWNWDOPULZ-UHFFFAOYSA-N
XLogP2.22
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.22
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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Related Compounds

4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3464839
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338
4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 23491289
6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 3402502
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
CID 3806170

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine?
The IUPAC name of 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine (CID 3683116) is 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine.
What is the SMILES notation for 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine?
The canonical SMILES for 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine is O=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCSC1.
What is the InChIKey of 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine?
The InChIKey is OCLGEWNWDOPULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c25-24(26)16-17(19-13-20-18(16)23-10-11-27-14-23)22-8-6-21(7-9-22)12-15-4-2-1-3-5-15/h1-5,13H,6-12,14H2.
What are the key properties of 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine?
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine has a molecular weight of 386.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine is sourced from PubChem (CID 3683116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).