6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

C18H17N5O3 — CID 23480966

IUPAC6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H17N5O3/c1-11-7-8-14(9-12(11)2)26-18-16(23(24)25)17(19-10-20-18)22-15-6-4-5-13(3)21-15/h4-10H,1-3H3,(H,19,20,21,22)
InChIKeyZJWPKHFMANGQPD-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.24
Rot. Bonds5

About 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 23480966) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID23480966
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H17N5O3/c1-11-7-8-14(9-12(11)2)26-18-16(23(24)25)17(19-10-20-18)22-15-6-4-5-13(3)21-15/h4-10H,1-3H3,(H,19,20,21,22)
InChIKeyZJWPKHFMANGQPD-UHFFFAOYSA-N
XLogP4.24
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.24
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'}

Analyze 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-methyl-2-pyridinyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23480933
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (CID 23480966) is 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is Cc1cccc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])n1.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is ZJWPKHFMANGQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-7-8-14(9-12(11)2)26-18-16(23(24)25)17(19-10-20-18)22-15-6-4-5-13(3)21-15/h4-10H,1-3H3,(H,19,20,21,22).
What are the key properties of 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 351.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23480966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).