4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine

C15H17N5O2S — CID 23490142

IUPAC4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
SMILESCN1CCN(c2ncnc(Sc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N5O2S/c1-18-7-9-19(10-8-18)14-13(20(21)22)15(17-11-16-14)23-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyDSZBPAZVEFBCJQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.29
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine

4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine (PubChem CID 23490142) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
PubChem CID23490142
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
SMILESCN1CCN(c2ncnc(Sc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N5O2S/c1-18-7-9-19(10-8-18)14-13(20(21)22)15(17-11-16-14)23-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyDSZBPAZVEFBCJQ-UHFFFAOYSA-N
XLogP2.29
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.29
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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Related Compounds

2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
4-(4-methylpiperazin-1-yl)-6-phenylsulfanylpyrimidin-5-amine
CID 19138241
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481791
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
6-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480793

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine (CID 23490142) is 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine is CN1CCN(c2ncnc(Sc3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine?
The InChIKey is DSZBPAZVEFBCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-18-7-9-19(10-8-18)14-13(20(21)22)15(17-11-16-14)23-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine?
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine has a molecular weight of 331.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine is sourced from PubChem (CID 23490142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).