N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

C21H24N4O2S — CID 22525760

IUPACN-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O2S/c1-13-2-4-17(5-3-13)28-20-18(25(26)27)19(22-12-23-20)24-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3,(H,22,23,24)
InChIKeyRUVRCHOTSULZGM-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.23
Rot. Bonds5

About N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 22525760) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID22525760
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O2S/c1-13-2-4-17(5-3-13)28-20-18(25(26)27)19(22-12-23-20)24-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3,(H,22,23,24)
InChIKeyRUVRCHOTSULZGM-UHFFFAOYSA-N
XLogP5.23
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.23
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-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
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-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22525762
4-N-(1-adamantyl)-6-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22525829
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-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23494971
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22525841

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 22525760) is N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is Cc1ccc(Sc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is RUVRCHOTSULZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13-2-4-17(5-3-13)28-20-18(25(26)27)19(22-12-23-20)24-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3,(H,22,23,24).
What are the key properties of N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22525760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).