2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine

C17H23ClN4 — CID 112900678

IUPAC2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCCCCN(C)c1nccc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4/c1-3-4-12-22(2)17-20-11-9-16(21-17)19-10-8-14-6-5-7-15(18)13-14/h5-7,9,11,13H,3-4,8,10,12H2,1-2H3,(H,19,20,21)
InChIKeyPWIWAHIEHDOVAL-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.02
Rot. Bonds8

About 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine

2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 112900678) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID112900678
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCCCCN(C)c1nccc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4/c1-3-4-12-22(2)17-20-11-9-16(21-17)19-10-8-14-6-5-7-15(18)13-14/h5-7,9,11,13H,3-4,8,10,12H2,1-2H3,(H,19,20,21)
InChIKeyPWIWAHIEHDOVAL-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

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Related Compounds

4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 112900564
2-N-butyl-2-N-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899258
4-N-[3-(3-chlorophenyl)propyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
CID 166340795
4-N-[(3-chlorophenyl)methyl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64829885
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112901380
2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112917093
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112901390
N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888142
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901385
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893601
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine (CID 112900678) is 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine is CCCCN(C)c1nccc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is PWIWAHIEHDOVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-3-4-12-22(2)17-20-11-9-16(21-17)19-10-8-14-6-5-7-15(18)13-14/h5-7,9,11,13H,3-4,8,10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-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 2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).