N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

C21H17N5O2S — CID 23484982

IUPACN-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H17N5O2S/c1-13-8-9-16(11-14(13)2)25-20-19(26(27)28)21(24-12-23-20)29-17-7-3-5-15-6-4-10-22-18(15)17/h3-12H,1-2H3,(H,23,24,25)
InChIKeyYZMXZDLIYWTIAO-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.44
Rot. Bonds5

About N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (PubChem CID 23484982) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
PubChem CID23484982
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H17N5O2S/c1-13-8-9-16(11-14(13)2)25-20-19(26(27)28)21(24-12-23-20)29-17-7-3-5-15-6-4-10-22-18(15)17/h3-12H,1-2H3,(H,23,24,25)
InChIKeyYZMXZDLIYWTIAO-UHFFFAOYSA-N
XLogP5.44
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.44
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-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22538596
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196
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
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
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (CID 23484982) is N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is Cc1ccc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The InChIKey is YZMXZDLIYWTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-13-8-9-16(11-14(13)2)25-20-19(26(27)28)21(24-12-23-20)29-17-7-3-5-15-6-4-10-22-18(15)17/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine has a molecular weight of 403.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23484982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).