(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C20H23N7O2 — CID 124938470

IUPAC(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(c2ncccn2)CC1)n1cc(COc2ccccc2)nn1
InChIInChI=1S/C20H23N7O2/c1-16(27-14-17(23-24-27)15-29-18-6-3-2-4-7-18)19(28)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14,16H,10-13,15H2,1H3/t16-/m1/s1
InChIKeySQEJOJBZUSAHKQ-MRXNPFEDSA-N
MW393.45 g/mol
LogP1.56
Rot. Bonds6

About (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 124938470) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID124938470
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCN(c2ncccn2)CC1)n1cc(COc2ccccc2)nn1
InChIInChI=1S/C20H23N7O2/c1-16(27-14-17(23-24-27)15-29-18-6-3-2-4-7-18)19(28)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14,16H,10-13,15H2,1H3/t16-/m1/s1
InChIKeySQEJOJBZUSAHKQ-MRXNPFEDSA-N
XLogP1.56
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N,N-dimethyl-2-[4-(phenoxymethyl)triazol-1-yl]propanamide
CID 124938273
(2S)-2-[4-(phenoxymethyl)triazol-1-yl]-N-propan-2-ylpropanamide
CID 124938453
(2R)-N-(2-methyl-3-pyridinyl)-2-[4-(phenoxymethyl)triazol-1-yl]propanamide
CID 124938362
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-(2-phenylethyl)propanamide
CID 124938567
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55526389
2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
CID 107461826
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 55525037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 124938470) is (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1CCN(c2ncccn2)CC1)n1cc(COc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is SQEJOJBZUSAHKQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-16(27-14-17(23-24-27)15-29-18-6-3-2-4-7-18)19(28)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14,16H,10-13,15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 393.45 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 124938470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).