4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine

C14H18ClN5O — CID 22547276

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
SMILESCOCCNc1ncnc(Nc2cc(Cl)ccc2C)c1N
InChIInChI=1S/C14H18ClN5O/c1-9-3-4-10(15)7-11(9)20-14-12(16)13(18-8-19-14)17-5-6-21-2/h3-4,7-8H,5-6,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyXHNJRTDRSMRIMG-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.82
Rot. Bonds6

About 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine

4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine (PubChem CID 22547276) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
PubChem CID22547276
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
SMILESCOCCNc1ncnc(Nc2cc(Cl)ccc2C)c1N
InChIInChI=1S/C14H18ClN5O/c1-9-3-4-10(15)7-11(9)20-14-12(16)13(18-8-19-14)17-5-6-21-2/h3-4,7-8H,5-6,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyXHNJRTDRSMRIMG-UHFFFAOYSA-N
XLogP2.82
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-(5-chloro-2-methylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22547340
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
4-N-(5-chloro-2-methylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22547262
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23485888
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-(2-methoxyethyl)-4-N-(2-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148143
6-N-(5-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545099
4-N-(5-chloro-2-methylphenyl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 22547243
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22547350
4-N-(5-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)pyrimidine-4,5-diamine
CID 22547240
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine (CID 22547276) is 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine is COCCNc1ncnc(Nc2cc(Cl)ccc2C)c1N.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
The InChIKey is XHNJRTDRSMRIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-9-3-4-10(15)7-11(9)20-14-12(16)13(18-8-19-14)17-5-6-21-2/h3-4,7-8H,5-6,16H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine has a molecular weight of 307.79 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22547276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).