5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine

C20H24ClN3O — CID 172811906

IUPAC5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine
SMILESClc1cnc(N2CCC(C[C@H]3C[C@@H]3COc3ccccc3)CC2)nc1
InChIInChI=1S/C20H24ClN3O/c21-18-12-22-20(23-13-18)24-8-6-15(7-9-24)10-16-11-17(16)14-25-19-4-2-1-3-5-19/h1-5,12-13,15-17H,6-11,14H2/t16-,17+/m0/s1
InChIKeySHDUMAGFHKCIOU-DLBZAZTESA-N
MW357.88 g/mol
LogP4.45
Rot. Bonds6

About 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine (PubChem CID 172811906) has the molecular formula C20H24ClN3O and a molecular weight of 357.88 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine
PubChem CID172811906
Molecular FormulaC20H24ClN3O
Molecular Weight357.88 g/mol
Exact Mass357.16
IUPAC Name5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine
SMILESClc1cnc(N2CCC(C[C@H]3C[C@@H]3COc3ccccc3)CC2)nc1
InChIInChI=1S/C20H24ClN3O/c21-18-12-22-20(23-13-18)24-8-6-15(7-9-24)10-16-11-17(16)14-25-19-4-2-1-3-5-19/h1-5,12-13,15-17H,6-11,14H2/t16-,17+/m0/s1
InChIKeySHDUMAGFHKCIOU-DLBZAZTESA-N
XLogP4.45
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine (CID 172811906) is 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine is Clc1cnc(N2CCC(C[C@H]3C[C@@H]3COc3ccccc3)CC2)nc1.
What is the InChIKey of 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
The InChIKey is SHDUMAGFHKCIOU-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-18-12-22-20(23-13-18)24-8-6-15(7-9-24)10-16-11-17(16)14-25-19-4-2-1-3-5-19/h1-5,12-13,15-17H,6-11,14H2/t16-,17+/m0/s1.
What are the key properties of 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine has a molecular weight of 357.88 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(1S,2S)-2-(phenoxymethyl)cyclopropyl]methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 172811906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).