4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C21H31N7 — CID 112888335

IUPAC4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCN1CCN(c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)CC1
InChIInChI=1S/C21H31N7/c1-3-26-12-16-28(17-13-26)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)27-14-10-25(2)11-15-27/h4-9H,3,10-17H2,1-2H3,(H,22,23,24)
InChIKeyITJJYFOTBPZLPD-UHFFFAOYSA-N
MW381.53 g/mol
LogP2.11
Rot. Bonds5

About 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 112888335) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID112888335
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCN1CCN(c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)CC1
InChIInChI=1S/C21H31N7/c1-3-26-12-16-28(17-13-26)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)27-14-10-25(2)11-15-27/h4-9H,3,10-17H2,1-2H3,(H,22,23,24)
InChIKeyITJJYFOTBPZLPD-UHFFFAOYSA-N
XLogP2.11
TPSA50.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321
N-(4-dimethylphosphorylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 142786206
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
CID 174974532
4-(4-ethylpiperazin-1-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 112888269
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 112888335) is 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCN1CCN(c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is ITJJYFOTBPZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-3-26-12-16-28(17-13-26)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)27-14-10-25(2)11-15-27/h4-9H,3,10-17H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 381.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 112888335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).