4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

C16H22N6 — CID 19138227

IUPAC4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCc1cccc(Nc2ncnc(N3CCN(C)CC3)c2N)c1
InChIInChI=1S/C16H22N6/c1-12-4-3-5-13(10-12)20-15-14(17)16(19-11-18-15)22-8-6-21(2)7-9-22/h3-5,10-11H,6-9,17H2,1-2H3,(H,18,19,20)
InChIKeyYXXIMNSJFRCYGS-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.86
Rot. Bonds3

About 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 19138227) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID19138227
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCc1cccc(Nc2ncnc(N3CCN(C)CC3)c2N)c1
InChIInChI=1S/C16H22N6/c1-12-4-3-5-13(10-12)20-15-14(17)16(19-11-18-15)22-8-6-21(2)7-9-22/h3-5,10-11H,6-9,17H2,1-2H3,(H,18,19,20)
InChIKeyYXXIMNSJFRCYGS-UHFFFAOYSA-N
XLogP1.86
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 19138227) is 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is Cc1cccc(Nc2ncnc(N3CCN(C)CC3)c2N)c1.
What is the InChIKey of 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is YXXIMNSJFRCYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-12-4-3-5-13(10-12)20-15-14(17)16(19-11-18-15)22-8-6-21(2)7-9-22/h3-5,10-11H,6-9,17H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 298.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19138227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).