5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride

C17H25Cl4N5 — CID 134124738

IUPAC5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)c(NC2CCCC2)c1.Cl.Cl.Cl
InChIInChI=1S/C17H22ClN5.3ClH/c1-2-13-15(16(19)23-17(20)22-13)10-7-8-12(18)14(9-10)21-11-5-3-4-6-11;;;/h7-9,11,21H,2-6H2,1H3,(H4,19,20,22,23);3*1H
InChIKeyDJJXPEHTJFSQLT-UHFFFAOYSA-N
MW441.23 g/mol
LogP5.14
Rot. Bonds4

About 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride

5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride (PubChem CID 134124738) has the molecular formula C17H25Cl4N5 and a molecular weight of 441.23 g/mol. Its IUPAC name is 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride.

Molecular Properties

Compound Name5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride
PubChem CID134124738
Molecular FormulaC17H25Cl4N5
Molecular Weight441.23 g/mol
Exact Mass439.09
IUPAC Name5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride
SMILESCCc1nc(N)nc(N)c1-c1ccc(Cl)c(NC2CCCC2)c1.Cl.Cl.Cl
InChIInChI=1S/C17H22ClN5.3ClH/c1-2-13-15(16(19)23-17(20)22-13)10-7-8-12(18)14(9-10)21-11-5-3-4-6-11;;;/h7-9,11,21H,2-6H2,1H3,(H4,19,20,22,23);3*1H
InChIKeyDJJXPEHTJFSQLT-UHFFFAOYSA-N
XLogP5.14
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.23
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride?
The IUPAC name of 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride (CID 134124738) is 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride.
What is the SMILES notation for 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride?
The canonical SMILES for 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride is CCc1nc(N)nc(N)c1-c1ccc(Cl)c(NC2CCCC2)c1.Cl.Cl.Cl.
What is the InChIKey of 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride?
The InChIKey is DJJXPEHTJFSQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5.3ClH/c1-2-13-15(16(19)23-17(20)22-13)10-7-8-12(18)14(9-10)21-11-5-3-4-6-11;;;/h7-9,11,21H,2-6H2,1H3,(H4,19,20,22,23);3*1H.
What are the key properties of 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride?
5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride has a molecular weight of 441.23 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride is sourced from PubChem (CID 134124738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).