2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol

C21H22N4O — CID 947317

IUPAC2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H22N4O/c1-16-15-20(23-21(22-16)18-9-5-6-10-19(18)26)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,15,26H,11-14H2,1H3
InChIKeyVRCXDZJKAPUFGZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.48
Rot. Bonds3

About 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol

2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol (PubChem CID 947317) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol
PubChem CID947317
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H22N4O/c1-16-15-20(23-21(22-16)18-9-5-6-10-19(18)26)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,15,26H,11-14H2,1H3
InChIKeyVRCXDZJKAPUFGZ-UHFFFAOYSA-N
XLogP3.48
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol (CID 947317) is 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol is Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol?
The InChIKey is VRCXDZJKAPUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-15-20(23-21(22-16)18-9-5-6-10-19(18)26)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,15,26H,11-14H2,1H3.
What are the key properties of 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol?
2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol has a molecular weight of 346.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 947317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).