6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

C17H18N6O3 — CID 22526477

IUPAC6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-26-10-4-9-19-16-15(23(24)25)17(21-11-20-16)22-13-7-2-5-12-6-3-8-18-14(12)13/h2-3,5-8,11H,4,9-10H2,1H3,(H2,19,20,21,22)
InChIKeyVOTVERKWOFHVKN-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.12
Rot. Bonds8

About 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 22526477) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID22526477
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-26-10-4-9-19-16-15(23(24)25)17(21-11-20-16)22-13-7-2-5-12-6-3-8-18-14(12)13/h2-3,5-8,11H,4,9-10H2,1H3,(H2,19,20,21,22)
InChIKeyVOTVERKWOFHVKN-UHFFFAOYSA-N
XLogP3.12
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527261
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527248
5-nitro-4-N-pyridin-2-yl-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527227
6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527235
6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23494447
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22526524
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 22526477) is 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is COCCCNc1ncnc(Nc2cccc3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is VOTVERKWOFHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-26-10-4-9-19-16-15(23(24)25)17(21-11-20-16)22-13-7-2-5-12-6-3-8-18-14(12)13/h2-3,5-8,11H,4,9-10H2,1H3,(H2,19,20,21,22).
What are the key properties of 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 354.37 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22526477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).