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

C20H22N6 — CID 134144326

IUPAC5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4ccccc4)c3)CC2)c(N)n1
InChIInChI=1S/C20H22N6/c21-19-18(14-23-20(22)24-19)26-11-9-25(10-12-26)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H4,21,22,23,24)
InChIKeyMDKTZILMEGSDQH-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.63
Rot. Bonds3

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

5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 134144326) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID134144326
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(N2CCN(c3cccc(-c4ccccc4)c3)CC2)c(N)n1
InChIInChI=1S/C20H22N6/c21-19-18(14-23-20(22)24-19)26-11-9-25(10-12-26)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H4,21,22,23,24)
InChIKeyMDKTZILMEGSDQH-UHFFFAOYSA-N
XLogP2.63
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 134144326) is 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine is Nc1ncc(N2CCN(c3cccc(-c4ccccc4)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is MDKTZILMEGSDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c21-19-18(14-23-20(22)24-19)26-11-9-25(10-12-26)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H4,21,22,23,24).
What are the key properties of 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 346.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-phenylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134144326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).