3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol

C21H28N4O — CID 91769498

IUPAC3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(C2CC(O)C2)cc(N2CCN(CCc3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O/c1-16-22-20(18-13-19(26)14-18)15-21(23-16)25-11-9-24(10-12-25)8-7-17-5-3-2-4-6-17/h2-6,15,18-19,26H,7-14H2,1H3
InChIKeyQPVPERXDYBCBLH-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.39
Rot. Bonds5

About 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91769498) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91769498
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(C2CC(O)C2)cc(N2CCN(CCc3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O/c1-16-22-20(18-13-19(26)14-18)15-21(23-16)25-11-9-24(10-12-25)8-7-17-5-3-2-4-6-17/h2-6,15,18-19,26H,7-14H2,1H3
InChIKeyQPVPERXDYBCBLH-UHFFFAOYSA-N
XLogP2.39
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol (CID 91769498) is 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol is Cc1nc(C2CC(O)C2)cc(N2CCN(CCc3ccccc3)CC2)n1.
What is the InChIKey of 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is QPVPERXDYBCBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-22-20(18-13-19(26)14-18)15-21(23-16)25-11-9-24(10-12-25)8-7-17-5-3-2-4-6-17/h2-6,15,18-19,26H,7-14H2,1H3.
What are the key properties of 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 352.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91769498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).