4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine

C17H20N4O2S — CID 23492126

IUPAC4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine
SMILESCc1ccc(Sc2ncnc(N3CCCCC3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O2S/c1-12-6-8-14(9-7-12)24-17-15(21(22)23)16(18-11-19-17)20-10-4-3-5-13(20)2/h6-9,11,13H,3-5,10H2,1-2H3
InChIKeyYXXFBYLAQKPHKZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.22
Rot. Bonds4

About 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine

4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine (PubChem CID 23492126) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine
PubChem CID23492126
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine
SMILESCc1ccc(Sc2ncnc(N3CCCCC3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O2S/c1-12-6-8-14(9-7-12)24-17-15(21(22)23)16(18-11-19-17)20-10-4-3-5-13(20)2/h6-9,11,13H,3-5,10H2,1-2H3
InChIKeyYXXFBYLAQKPHKZ-UHFFFAOYSA-N
XLogP4.22
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine (CID 23492126) is 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine is Cc1ccc(Sc2ncnc(N3CCCCC3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine?
The InChIKey is YXXFBYLAQKPHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-6-8-14(9-7-12)24-17-15(21(22)23)16(18-11-19-17)20-10-4-3-5-13(20)2/h6-9,11,13H,3-5,10H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine?
4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine has a molecular weight of 344.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 23492126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).