N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

C23H17ClN4O2S — CID 23488554

IUPACN-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN4O2S/c24-18-11-13-19(14-12-18)31-23-21(28(29)30)22(25-15-26-23)27-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,20H,(H,25,26,27)
InChIKeyFEAIUEYMDYWUQO-UHFFFAOYSA-N
MW448.94 g/mol
LogP6.39
Rot. Bonds7

About N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 23488554) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID23488554
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC NameN-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN4O2S/c24-18-11-13-19(14-12-18)31-23-21(28(29)30)22(25-15-26-23)27-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,20H,(H,25,26,27)
InChIKeyFEAIUEYMDYWUQO-UHFFFAOYSA-N
XLogP6.39
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 56.39
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

N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
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
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23480553
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 23488554) is N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is FEAIUEYMDYWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-18-11-13-19(14-12-18)31-23-21(28(29)30)22(25-15-26-23)27-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,20H,(H,25,26,27).
What are the key properties of N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 448.94 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).