2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide

C21H31N3O2S — CID 178061012

IUPAC2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide
SMILESCc1ccc(C(CCCCCc2cc(=O)[nH]cn2)NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O2S/c1-16-10-12-17(13-11-16)19(24-27(26)21(2,3)4)9-7-5-6-8-18-14-20(25)23-15-22-18/h10-15,19,24H,5-9H2,1-4H3,(H,22,23,25)
InChIKeyXHELALNGJIBADC-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.97
Rot. Bonds9

About 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide

2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide (PubChem CID 178061012) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide
PubChem CID178061012
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide
SMILESCc1ccc(C(CCCCCc2cc(=O)[nH]cn2)NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O2S/c1-16-10-12-17(13-11-16)19(24-27(26)21(2,3)4)9-7-5-6-8-18-14-20(25)23-15-22-18/h10-15,19,24H,5-9H2,1-4H3,(H,22,23,25)
InChIKeyXHELALNGJIBADC-UHFFFAOYSA-N
XLogP3.97
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide (CID 178061012) is 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide is Cc1ccc(C(CCCCCc2cc(=O)[nH]cn2)NS(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide?
The InChIKey is XHELALNGJIBADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-16-10-12-17(13-11-16)19(24-27(26)21(2,3)4)9-7-5-6-8-18-14-20(25)23-15-22-18/h10-15,19,24H,5-9H2,1-4H3,(H,22,23,25).
What are the key properties of 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide?
2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide has a molecular weight of 389.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(4-methylphenyl)-6-(6-oxo-1H-pyrimidin-4-yl)hexyl]propane-2-sulfinamide is sourced from PubChem (CID 178061012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).