4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine

C18H14N6O2S2 — CID 22534012

IUPAC4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCc1nc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C18H14N6O2S2/c1-10-11(2)27-18(22-10)23-16-15(24(25)26)17(21-9-20-16)28-13-7-3-5-12-6-4-8-19-14(12)13/h3-9H,1-2H3,(H,20,21,22,23)
InChIKeyCYDZUVYBXJQMFP-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.90
Rot. Bonds5

About 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine

4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 22534012) has the molecular formula C18H14N6O2S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
PubChem CID22534012
Molecular FormulaC18H14N6O2S2
Molecular Weight410.48 g/mol
Exact Mass410.06
IUPAC Name4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCc1nc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C18H14N6O2S2/c1-10-11(2)27-18(22-10)23-16-15(24(25)26)17(21-9-20-16)28-13-7-3-5-12-6-4-8-19-14(12)13/h3-9H,1-2H3,(H,20,21,22,23)
InChIKeyCYDZUVYBXJQMFP-UHFFFAOYSA-N
XLogP4.90
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196
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'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
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
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine (CID 22534012) is 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine is Cc1nc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is CYDZUVYBXJQMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S2/c1-10-11(2)27-18(22-10)23-16-15(24(25)26)17(21-9-20-16)28-13-7-3-5-12-6-4-8-19-14(12)13/h3-9H,1-2H3,(H,20,21,22,23).
What are the key properties of 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine?
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 410.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 22534012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).