6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine

C13H15ClN4O — CID 47298970

IUPAC6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1OCCNc1cc(Cl)nc(N)n1
InChIInChI=1S/C13H15ClN4O/c1-9-4-2-3-5-10(9)19-7-6-16-12-8-11(14)17-13(15)18-12/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18)
InChIKeyATJYREKDENWIKK-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.51
Rot. Bonds5

About 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine

6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine (PubChem CID 47298970) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine
PubChem CID47298970
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1OCCNc1cc(Cl)nc(N)n1
InChIInChI=1S/C13H15ClN4O/c1-9-4-2-3-5-10(9)19-7-6-16-12-8-11(14)17-13(15)18-12/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18)
InChIKeyATJYREKDENWIKK-UHFFFAOYSA-N
XLogP2.51
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-N-(2-phenylmethoxyethyl)pyrimidine-2,4-diamine
CID 155896810
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
6-chloro-4-N-(3,3-diphenylpropyl)pyrimidine-2,4-diamine
CID 100566790
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
6-chloro-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-2,4-diamine
CID 133354069
6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
CID 103669525
6-chloro-4-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine
CID 134001512
6-chloro-4-N-[2-(2-methoxyphenoxy)propyl]pyrimidine-2,4-diamine
CID 133324609
6-chloro-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 31537803
5-[(2-amino-6-chloropyrimidin-4-yl)amino]pentan-2-ol
CID 107269286
6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
CID 79040692

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine (CID 47298970) is 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine is Cc1ccccc1OCCNc1cc(Cl)nc(N)n1.
What is the InChIKey of 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ATJYREKDENWIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-4-2-3-5-10(9)19-7-6-16-12-8-11(14)17-13(15)18-12/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18).
What are the key properties of 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine has a molecular weight of 278.74 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 47298970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).