6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine

C20H26N8 — CID 50967113

IUPAC6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCC(Nc1cc(N2CCN(C)CC2)nc(N)n1)c1ccccc1-n1cccn1
InChIInChI=1S/C20H26N8/c1-15(16-6-3-4-7-17(16)28-9-5-8-22-28)23-18-14-19(25-20(21)24-18)27-12-10-26(2)11-13-27/h3-9,14-15H,10-13H2,1-2H3,(H3,21,23,24,25)
InChIKeyBJDANMJZBYFRNU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.17
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine

6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 50967113) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID50967113
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCC(Nc1cc(N2CCN(C)CC2)nc(N)n1)c1ccccc1-n1cccn1
InChIInChI=1S/C20H26N8/c1-15(16-6-3-4-7-17(16)28-9-5-8-22-28)23-18-14-19(25-20(21)24-18)27-12-10-26(2)11-13-27/h3-9,14-15H,10-13H2,1-2H3,(H3,21,23,24,25)
InChIKeyBJDANMJZBYFRNU-UHFFFAOYSA-N
XLogP2.17
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine (CID 50967113) is 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine is CC(Nc1cc(N2CCN(C)CC2)nc(N)n1)c1ccccc1-n1cccn1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is BJDANMJZBYFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-15(16-6-3-4-7-17(16)28-9-5-8-22-28)23-18-14-19(25-20(21)24-18)27-12-10-26(2)11-13-27/h3-9,14-15H,10-13H2,1-2H3,(H3,21,23,24,25).
What are the key properties of 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine?
6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 378.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-4-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 50967113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).