5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine

C18H18N6O3 — CID 23481607

IUPAC5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCC2CCCO2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C18H18N6O3/c25-24(26)16-17(20-10-12-4-3-9-27-12)21-11-22-18(16)23-15-7-1-6-14-13(15)5-2-8-19-14/h1-2,5-8,11-12H,3-4,9-10H2,(H2,20,21,22,23)
InChIKeyHQMGMYBXMVVYIS-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.27
Rot. Bonds6

About 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine

5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 23481607) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID23481607
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCC2CCCO2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C18H18N6O3/c25-24(26)16-17(20-10-12-4-3-9-27-12)21-11-22-18(16)23-15-7-1-6-14-13(15)5-2-8-19-14/h1-2,5-8,11-12H,3-4,9-10H2,(H2,20,21,22,23)
InChIKeyHQMGMYBXMVVYIS-UHFFFAOYSA-N
XLogP3.27
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23481517
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630
2-nitro-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 115585307
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665
4-N-(4-ethylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481440
5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481574
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
6-N-(3-methylbutyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481612
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 23481607) is 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCC2CCCO2)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is HQMGMYBXMVVYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-24(26)16-17(20-10-12-4-3-9-27-12)21-11-22-18(16)23-15-7-1-6-14-13(15)5-2-8-19-14/h1-2,5-8,11-12H,3-4,9-10H2,(H2,20,21,22,23).
What are the key properties of 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 366.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23481607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).