1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

C23H33FN4O2 — CID 46029592

IUPAC1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCc1nc(C)c(Cc2ccc(F)cc2)c(N2CCN(CC(O)COC(C)C)CC2)n1
InChIInChI=1S/C23H33FN4O2/c1-16(2)30-15-21(29)14-27-9-11-28(12-10-27)23-22(17(3)25-18(4)26-23)13-19-5-7-20(24)8-6-19/h5-8,16,21,29H,9-15H2,1-4H3
InChIKeyAYMNZMUKMDDXTE-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.73
Rot. Bonds8

About 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 46029592) has the molecular formula C23H33FN4O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID46029592
Molecular FormulaC23H33FN4O2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCc1nc(C)c(Cc2ccc(F)cc2)c(N2CCN(CC(O)COC(C)C)CC2)n1
InChIInChI=1S/C23H33FN4O2/c1-16(2)30-15-21(29)14-27-9-11-28(12-10-27)23-22(17(3)25-18(4)26-23)13-19-5-7-20(24)8-6-19/h5-8,16,21,29H,9-15H2,1-4H3
InChIKeyAYMNZMUKMDDXTE-UHFFFAOYSA-N
XLogP2.73
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226202
(2R)-1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226140
(2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226293
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 46029681
1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029724
(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 93226245
(2R)-1-ethoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226012
1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 46029720
(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226021
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42844424
(2R)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 93226210
(2S)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226005

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (CID 46029592) is 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is Cc1nc(C)c(Cc2ccc(F)cc2)c(N2CCN(CC(O)COC(C)C)CC2)n1.
What is the InChIKey of 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is AYMNZMUKMDDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2/c1-16(2)30-15-21(29)14-27-9-11-28(12-10-27)23-22(17(3)25-18(4)26-23)13-19-5-7-20(24)8-6-19/h5-8,16,21,29H,9-15H2,1-4H3.
What are the key properties of 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 416.54 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46029592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).