5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine

C18H20N8 — CID 137481267

IUPAC5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4ccncn4)c3)CC2)c(N)n1
InChIInChI=1S/C18H20N8/c19-17-16(11-22-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-4-5-21-12-23-15/h1-5,10-12H,6-9H2,(H4,19,20,22,24)
InChIKeyZKOYTHNKAKZXHO-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.42
Rot. Bonds3

About 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 137481267) has the molecular formula C18H20N8 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID137481267
Molecular FormulaC18H20N8
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4ccncn4)c3)CC2)c(N)n1
InChIInChI=1S/C18H20N8/c19-17-16(11-22-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-4-5-21-12-23-15/h1-5,10-12H,6-9H2,(H4,19,20,22,24)
InChIKeyZKOYTHNKAKZXHO-UHFFFAOYSA-N
XLogP1.42
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 137481267) is 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3cccc(-c4ccncn4)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is ZKOYTHNKAKZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8/c19-17-16(11-22-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-4-5-21-12-23-15/h1-5,10-12H,6-9H2,(H4,19,20,22,24).
What are the key properties of 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 348.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-pyrimidin-4-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 137481267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).