N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C17H22ClN5 — CID 112888142

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(NCCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C17H22ClN5/c1-22-9-11-23(12-10-22)17-20-8-6-16(21-17)19-7-5-14-3-2-4-15(18)13-14/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,19,20,21)
InChIKeyHRKQUIPFCNOGKR-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.54
Rot. Bonds5

About N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 112888142) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID112888142
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCN1CCN(c2nccc(NCCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C17H22ClN5/c1-22-9-11-23(12-10-22)17-20-8-6-16(21-17)19-7-5-14-3-2-4-15(18)13-14/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,19,20,21)
InChIKeyHRKQUIPFCNOGKR-UHFFFAOYSA-N
XLogP2.54
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888740
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888143
N-[2-(3-chlorophenyl)ethyl]-2-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112900935
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888098
N-[2-(4-chlorophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112897043
1-[4-[4-[2-(4-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112889003
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022
2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
CID 112901497
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890184
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 112893947
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 112894334

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 112888142) is N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CN1CCN(c2nccc(NCCc3cccc(Cl)c3)n2)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is HRKQUIPFCNOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-22-9-11-23(12-10-22)17-20-8-6-16(21-17)19-7-5-14-3-2-4-15(18)13-14/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,19,20,21).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 331.85 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 112888142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).