4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine

C17H23ClN4 — CID 166340795

IUPAC4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
SMILESCCN(CC)c1nccc(NCCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4/c1-3-22(4-2)17-20-12-10-16(21-17)19-11-6-8-14-7-5-9-15(18)13-14/h5,7,9-10,12-13H,3-4,6,8,11H2,1-2H3,(H,19,20,21)
InChIKeyFZRXHWGIVYNPTR-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.02
Rot. Bonds8

About 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine

4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine (PubChem CID 166340795) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
PubChem CID166340795
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
SMILESCCN(CC)c1nccc(NCCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4/c1-3-22(4-2)17-20-12-10-16(21-17)19-11-6-8-14-7-5-9-15(18)13-14/h5,7,9-10,12-13H,3-4,6,8,11H2,1-2H3,(H,19,20,21)
InChIKeyFZRXHWGIVYNPTR-UHFFFAOYSA-N
XLogP4.02
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 112900678
2-N-benzyl-4-N-butyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882826
4-N-[(3-chlorophenyl)methyl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64829885
2-N,2-N-diethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890009
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901385
2-N-butyl-2-N-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899258
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184
2-N-(3-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881843
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112901390
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112901380
N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888142
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893601

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine (CID 166340795) is 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine is CCN(CC)c1nccc(NCCCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine?
The InChIKey is FZRXHWGIVYNPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-3-22(4-2)17-20-12-10-16(21-17)19-11-6-8-14-7-5-9-15(18)13-14/h5,7,9-10,12-13H,3-4,6,8,11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine?
4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine has a molecular weight of 318.85 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine is sourced from PubChem (CID 166340795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).