3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol

C15H16F2N4O — CID 166257159

IUPAC3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol
SMILESOc1cccc(N2CCN(c3cc(C(F)F)ncn3)CC2)c1
InChIInChI=1S/C15H16F2N4O/c16-15(17)13-9-14(19-10-18-13)21-6-4-20(5-7-21)11-2-1-3-12(22)8-11/h1-3,8-10,15,22H,4-7H2
InChIKeyAWBTXELGQINVFY-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.45
Rot. Bonds3

About 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol

3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol (PubChem CID 166257159) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol
PubChem CID166257159
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol
SMILESOc1cccc(N2CCN(c3cc(C(F)F)ncn3)CC2)c1
InChIInChI=1S/C15H16F2N4O/c16-15(17)13-9-14(19-10-18-13)21-6-4-20(5-7-21)11-2-1-3-12(22)8-11/h1-3,8-10,15,22H,4-7H2
InChIKeyAWBTXELGQINVFY-UHFFFAOYSA-N
XLogP2.45
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol?
The IUPAC name of 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol (CID 166257159) is 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol?
The canonical SMILES for 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol is Oc1cccc(N2CCN(c3cc(C(F)F)ncn3)CC2)c1.
What is the InChIKey of 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol?
The InChIKey is AWBTXELGQINVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O/c16-15(17)13-9-14(19-10-18-13)21-6-4-20(5-7-21)11-2-1-3-12(22)8-11/h1-3,8-10,15,22H,4-7H2.
What are the key properties of 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol?
3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol has a molecular weight of 306.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 166257159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).