1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol

C25H37FN4O2 — CID 46029724

IUPAC1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
SMILESCCc1nc(C)nc(N2CCN(CC(O)COCC(C)C)CC2)c1Cc1ccc(F)cc1
InChIInChI=1S/C25H37FN4O2/c1-5-24-23(14-20-6-8-21(26)9-7-20)25(28-19(4)27-24)30-12-10-29(11-13-30)15-22(31)17-32-16-18(2)3/h6-9,18,22,31H,5,10-17H2,1-4H3
InChIKeyXMMMMRPFJSIFCW-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.23
Rot. Bonds10

About 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol

1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46029724) has the molecular formula C25H37FN4O2 and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
PubChem CID46029724
Molecular FormulaC25H37FN4O2
Molecular Weight444.60 g/mol
Exact Mass444.29
IUPAC Name1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
SMILESCCc1nc(C)nc(N2CCN(CC(O)COCC(C)C)CC2)c1Cc1ccc(F)cc1
InChIInChI=1S/C25H37FN4O2/c1-5-24-23(14-20-6-8-21(26)9-7-20)25(28-19(4)27-24)30-12-10-29(11-13-30)15-22(31)17-32-16-18(2)3/h6-9,18,22,31H,5,10-17H2,1-4H3
InChIKeyXMMMMRPFJSIFCW-UHFFFAOYSA-N
XLogP3.23
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol (CID 46029724) is 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol is CCc1nc(C)nc(N2CCN(CC(O)COCC(C)C)CC2)c1Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is XMMMMRPFJSIFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O2/c1-5-24-23(14-20-6-8-21(26)9-7-20)25(28-19(4)27-24)30-12-10-29(11-13-30)15-22(31)17-32-16-18(2)3/h6-9,18,22,31H,5,10-17H2,1-4H3.
What are the key properties of 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol?
1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 444.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46029724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).