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

C23H34N4O2 — CID 93226202

IUPAC(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCN(C[C@H](O)COC(C)C)CC2)n1
InChIInChI=1S/C23H34N4O2/c1-17(2)29-16-21(28)15-26-10-12-27(13-11-26)23-22(18(3)24-19(4)25-23)14-20-8-6-5-7-9-20/h5-9,17,21,28H,10-16H2,1-4H3/t21-/m0/s1
InChIKeyVKDLFEKSJOCJFG-NRFANRHFSA-N
MW398.55 g/mol
LogP2.59
Rot. Bonds8

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

(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 93226202) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID93226202
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCN(C[C@H](O)COC(C)C)CC2)n1
InChIInChI=1S/C23H34N4O2/c1-17(2)29-16-21(28)15-26-10-12-27(13-11-26)23-22(18(3)24-19(4)25-23)14-20-8-6-5-7-9-20/h5-9,17,21,28H,10-16H2,1-4H3/t21-/m0/s1
InChIKeyVKDLFEKSJOCJFG-NRFANRHFSA-N
XLogP2.59
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 46029592
(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
(2R)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 93226210
(2R)-1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226140
(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 93226245
1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029643
(2R)-1-ethoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226012
1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844418
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 42844417
(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226021
(2R)-1-[4-[2,6-dimethyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]butan-2-ol
CID 93225959

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (CID 93226202) is (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is Cc1nc(C)c(Cc2ccccc2)c(N2CCN(C[C@H](O)COC(C)C)CC2)n1.
What is the InChIKey of (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is VKDLFEKSJOCJFG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-17(2)29-16-21(28)15-26-10-12-27(13-11-26)23-22(18(3)24-19(4)25-23)14-20-8-6-5-7-9-20/h5-9,17,21,28H,10-16H2,1-4H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 398.55 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93226202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).