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

C17H23ClN4 — CID 112900564

IUPAC4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCCCN(C)c1ccnc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4/c1-3-4-12-22(2)16-9-11-20-17(21-16)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)
InChIKeyPFEKXBQLKIYRRU-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.02
Rot. Bonds8

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

4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 112900564) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID112900564
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCCCN(C)c1ccnc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4/c1-3-4-12-22(2)16-9-11-20-17(21-16)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)
InChIKeyPFEKXBQLKIYRRU-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

2-N-butyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 112900678
2-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112901442
2-N-[2-(3-chlorophenyl)ethyl]-6-methyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112926269
2-N-ethyl-4-N-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 80783451
N-[2-(3-chlorophenyl)ethyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 112884508
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112901452
4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900604
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954244
6-[butyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]pyridazine-3-carboxamide
CID 109125564
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891919
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890023
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901448

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine (CID 112900564) is 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine is CCCCN(C)c1ccnc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is PFEKXBQLKIYRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-3-4-12-22(2)16-9-11-20-17(21-16)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 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine?
4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-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 4-N-butyl-2-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).