2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol

C18H23F2N5O — CID 56889987

IUPAC2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESCc1cc(N2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)nc(N)n1
InChIInChI=1S/C18H23F2N5O/c1-12-8-17(23-18(21)22-12)25-6-5-24(14(11-25)4-7-26)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,26H,4-7,10-11H2,1H3,(H2,21,22,23)
InChIKeyWJBZIZZRHGNUDQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.72
Rot. Bonds5

About 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 56889987) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID56889987
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Name2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESCc1cc(N2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)nc(N)n1
InChIInChI=1S/C18H23F2N5O/c1-12-8-17(23-18(21)22-12)25-6-5-24(14(11-25)4-7-26)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,26H,4-7,10-11H2,1H3,(H2,21,22,23)
InChIKeyWJBZIZZRHGNUDQ-UHFFFAOYSA-N
XLogP1.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (CID 56889987) is 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is Cc1cc(N2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)nc(N)n1.
What is the InChIKey of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is WJBZIZZRHGNUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O/c1-12-8-17(23-18(21)22-12)25-6-5-24(14(11-25)4-7-26)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,26H,4-7,10-11H2,1H3,(H2,21,22,23).
What are the key properties of 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 363.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 56889987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).