6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C18H17N5O3 — CID 23481419

IUPAC6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCc3cccnc3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H17N5O3/c1-12-5-6-15(8-13(12)2)26-18-16(23(24)25)17(21-11-22-18)20-10-14-4-3-7-19-9-14/h3-9,11H,10H2,1-2H3,(H,20,21,22)
InChIKeyQOZXWEACFDJCTQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.80
Rot. Bonds6

About 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 23481419) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID23481419
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCc3cccnc3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H17N5O3/c1-12-5-6-15(8-13(12)2)26-18-16(23(24)25)17(21-11-22-18)20-10-14-4-3-7-19-9-14/h3-9,11H,10H2,1-2H3,(H,20,21,22)
InChIKeyQOZXWEACFDJCTQ-UHFFFAOYSA-N
XLogP3.80
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.80
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

6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481270
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
4-N-(4-chloro-2-methylphenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481224
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 22526153

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 23481419) is 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is Cc1ccc(Oc2ncnc(NCc3cccnc3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is QOZXWEACFDJCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12-5-6-15(8-13(12)2)26-18-16(23(24)25)17(21-11-22-18)20-10-14-4-3-7-19-9-14/h3-9,11H,10H2,1-2H3,(H,20,21,22).
What are the key properties of 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 351.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 23481419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).