6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine

C17H23ClN6 — CID 89282848

IUPAC6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine
SMILESCN1CCN(CCNc2nc(-c3ccccc3)nc(Cl)c2N)CC1
InChIInChI=1S/C17H23ClN6/c1-23-9-11-24(12-10-23)8-7-20-17-14(19)15(18)21-16(22-17)13-5-3-2-4-6-13/h2-6H,7-12,19H2,1H3,(H,20,21,22)
InChIKeyIMCVSDFRSLJPRJ-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.04
Rot. Bonds5

About 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine

6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine (PubChem CID 89282848) has the molecular formula C17H23ClN6 and a molecular weight of 346.87 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine
PubChem CID89282848
Molecular FormulaC17H23ClN6
Molecular Weight346.87 g/mol
Exact Mass346.17
IUPAC Name6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine
SMILESCN1CCN(CCNc2nc(-c3ccccc3)nc(Cl)c2N)CC1
InChIInChI=1S/C17H23ClN6/c1-23-9-11-24(12-10-23)8-7-20-17-14(19)15(18)21-16(22-17)13-5-3-2-4-6-13/h2-6H,7-12,19H2,1H3,(H,20,21,22)
InChIKeyIMCVSDFRSLJPRJ-UHFFFAOYSA-N
XLogP2.04
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine (CID 89282848) is 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine is CN1CCN(CCNc2nc(-c3ccccc3)nc(Cl)c2N)CC1.
What is the InChIKey of 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine?
The InChIKey is IMCVSDFRSLJPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6/c1-23-9-11-24(12-10-23)8-7-20-17-14(19)15(18)21-16(22-17)13-5-3-2-4-6-13/h2-6H,7-12,19H2,1H3,(H,20,21,22).
What are the key properties of 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine?
6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine has a molecular weight of 346.87 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylpyrimidine-4,5-diamine is sourced from PubChem (CID 89282848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).