6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine

C14H16N4O2S — CID 23487363

IUPAC6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2S/c1-3-8-15-13-12(18(19)20)14(17-9-16-13)21-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyDTLROZXOARRMSH-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.67
Rot. Bonds6

About 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine

6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 23487363) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
PubChem CID23487363
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2S/c1-3-8-15-13-12(18(19)20)14(17-9-16-13)21-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyDTLROZXOARRMSH-UHFFFAOYSA-N
XLogP3.67
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
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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Related Compounds

6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80883011
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22525760
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine (CID 23487363) is 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is DTLROZXOARRMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-8-15-13-12(18(19)20)14(17-9-16-13)21-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine?
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 304.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 23487363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).