N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine

C22H17N5O2S — CID 22534071

IUPACN-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C22H17N5O2S/c28-27(29)20-21(24-16-25-22(20)30-18-11-5-2-6-12-18)26(19-13-7-8-14-23-19)15-17-9-3-1-4-10-17/h1-14,16H,15H2
InChIKeyVWSAKVQHOWFKBM-UHFFFAOYSA-N
MW415.48 g/mol
LogP5.27
Rot. Bonds7

About N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine

N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine (PubChem CID 22534071) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
PubChem CID22534071
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC NameN-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C22H17N5O2S/c28-27(29)20-21(24-16-25-22(20)30-18-11-5-2-6-12-18)26(19-13-7-8-14-23-19)15-17-9-3-1-4-10-17/h1-14,16H,15H2
InChIKeyVWSAKVQHOWFKBM-UHFFFAOYSA-N
XLogP5.27
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-N-benzyl-6-phenylsulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19149747
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
N-benzyl-5-nitro-6-phenoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 22537368
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
N-benzyl-6-(2,3-dihydroindol-1-yl)-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 23481848
4-N-benzyl-6-(4-methylphenyl)sulfanyl-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19149937
6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22538332
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine (CID 22534071) is N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine is O=[N+]([O-])c1c(Sc2ccccc2)ncnc1N(Cc1ccccc1)c1ccccn1.
What is the InChIKey of N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is VWSAKVQHOWFKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c28-27(29)20-21(24-16-25-22(20)30-18-11-5-2-6-12-18)26(19-13-7-8-14-23-19)15-17-9-3-1-4-10-17/h1-14,16H,15H2.
What are the key properties of N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine?
N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 415.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 22534071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).