N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

C20H14ClN5O2S — CID 23485196

IUPACN-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O2S/c1-12-10-14(21)7-8-15(12)25-19-18(26(27)28)20(24-11-23-19)29-16-6-2-4-13-5-3-9-22-17(13)16/h2-11H,1H3,(H,23,24,25)
InChIKeyOKHZVZWWAKQBEO-UHFFFAOYSA-N
MW423.89 g/mol
LogP5.79
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (PubChem CID 23485196) has the molecular formula C20H14ClN5O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
PubChem CID23485196
Molecular FormulaC20H14ClN5O2S
Molecular Weight423.89 g/mol
Exact Mass423.06
IUPAC NameN-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O2S/c1-12-10-14(21)7-8-15(12)25-19-18(26(27)28)20(24-11-23-19)29-16-6-2-4-13-5-3-9-22-17(13)16/h2-11H,1H3,(H,23,24,25)
InChIKeyOKHZVZWWAKQBEO-UHFFFAOYSA-N
XLogP5.79
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.89
LogP ≤ 55.79
H-Bond Donors ≤ 51
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

N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22538596
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
6-N-(4-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483688
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (CID 23485196) is N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The InChIKey is OKHZVZWWAKQBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2S/c1-12-10-14(21)7-8-15(12)25-19-18(26(27)28)20(24-11-23-19)29-16-6-2-4-13-5-3-9-22-17(13)16/h2-11H,1H3,(H,23,24,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine has a molecular weight of 423.89 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23485196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).