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

C21H17N5O3 — CID 23479406

IUPACN-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc(Oc3cccc4cccnc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O3/c1-13-9-14(2)11-16(10-13)25-20-19(26(27)28)21(24-12-23-20)29-17-7-3-5-15-6-4-8-22-18(15)17/h3-12H,1-2H3,(H,23,24,25)
InChIKeyNOEVULKHCQFSCA-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.09
Rot. Bonds5

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

N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine (PubChem CID 23479406) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
PubChem CID23479406
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC NameN-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc(Oc3cccc4cccnc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O3/c1-13-9-14(2)11-16(10-13)25-20-19(26(27)28)21(24-12-23-20)29-17-7-3-5-15-6-4-8-22-18(15)17/h3-12H,1-2H3,(H,23,24,25)
InChIKeyNOEVULKHCQFSCA-UHFFFAOYSA-N
XLogP5.09
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.09
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-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337
N-(2-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493822
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23494053
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493844
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23494060
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine (CID 23479406) is N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine is Cc1cc(C)cc(Nc2ncnc(Oc3cccc4cccnc34)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
The InChIKey is NOEVULKHCQFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-9-14(2)11-16(10-13)25-20-19(26(27)28)21(24-12-23-20)29-17-7-3-5-15-6-4-8-22-18(15)17/h3-12H,1-2H3,(H,23,24,25).
What are the key properties of N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine has a molecular weight of 387.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine is sourced from PubChem (CID 23479406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).