N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

C18H19N5O2S — CID 23491870

IUPACN-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2S/c1-3-4-11-22(2)17-16(23(24)25)18(21-12-20-17)26-14-9-5-7-13-8-6-10-19-15(13)14/h5-10,12H,3-4,11H2,1-2H3
InChIKeyYLDFTZWYDIJOAC-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.32
Rot. Bonds7

About N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine

N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (PubChem CID 23491870) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
PubChem CID23491870
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2S/c1-3-4-11-22(2)17-16(23(24)25)18(21-12-20-17)26-14-9-5-7-13-8-6-10-19-15(13)14/h5-10,12H,3-4,11H2,1-2H3
InChIKeyYLDFTZWYDIJOAC-UHFFFAOYSA-N
XLogP4.32
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.32
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'}

Analyze N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
CID 22539072
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine (CID 23491870) is N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is CCCCN(C)c1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
The InChIKey is YLDFTZWYDIJOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-3-4-11-22(2)17-16(23(24)25)18(21-12-20-17)26-14-9-5-7-13-8-6-10-19-15(13)14/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine?
N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine has a molecular weight of 369.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23491870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).