3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol

C20H29N5O2 — CID 72898717

IUPAC3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCc1ccccc1CN1CCN(c2nccc(N(C)CC(O)CO)n2)CC1
InChIInChI=1S/C20H29N5O2/c1-16-5-3-4-6-17(16)13-24-9-11-25(12-10-24)20-21-8-7-19(22-20)23(2)14-18(27)15-26/h3-8,18,26-27H,9-15H2,1-2H3
InChIKeyALEFRMGOXLNYDQ-UHFFFAOYSA-N
MW371.49 g/mol
LogP0.90
Rot. Bonds7

About 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol

3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 72898717) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID72898717
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCc1ccccc1CN1CCN(c2nccc(N(C)CC(O)CO)n2)CC1
InChIInChI=1S/C20H29N5O2/c1-16-5-3-4-6-17(16)13-24-9-11-25(12-10-24)20-21-8-7-19(22-20)23(2)14-18(27)15-26/h3-8,18,26-27H,9-15H2,1-2H3
InChIKeyALEFRMGOXLNYDQ-UHFFFAOYSA-N
XLogP0.90
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol (CID 72898717) is 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol is Cc1ccccc1CN1CCN(c2nccc(N(C)CC(O)CO)n2)CC1.
What is the InChIKey of 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is ALEFRMGOXLNYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-16-5-3-4-6-17(16)13-24-9-11-25(12-10-24)20-21-8-7-19(22-20)23(2)14-18(27)15-26/h3-8,18,26-27H,9-15H2,1-2H3.
What are the key properties of 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 371.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 72898717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).