4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine

C21H23ClN4O2 — CID 112875854

IUPAC4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(Nc3ccc(C)c(Cl)c3)nc(C)n2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-14-4-5-16(12-19(14)22)26-21-13-20(24-15(2)25-21)23-10-11-28-18-8-6-17(27-3)7-9-18/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyOCYCEGIRYPQOFZ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.99
Rot. Bonds8

About 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine

4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112875854) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112875854
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(Nc3ccc(C)c(Cl)c3)nc(C)n2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-14-4-5-16(12-19(14)22)26-21-13-20(24-15(2)25-21)23-10-11-28-18-8-6-17(27-3)7-9-18/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyOCYCEGIRYPQOFZ-UHFFFAOYSA-N
XLogP4.99
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine 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

6-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869510
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876166
6-N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112875874
6-N-[2-(dimethylamino)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870237
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
4-N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112875821
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873604
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112873291
4-N-(2-ethoxyphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112875858
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868473
4-N-(3,4-dichlorophenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80767819

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112875854) is 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine is COc1ccc(OCCNc2cc(Nc3ccc(C)c(Cl)c3)nc(C)n2)cc1.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is OCYCEGIRYPQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-4-5-16(12-19(14)22)26-21-13-20(24-15(2)25-21)23-10-11-28-18-8-6-17(27-3)7-9-18/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112875854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).