5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide

C21H27N3O5S — CID 87429369

IUPAC5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide
SMILESCCc1cnc(N2CCC(Oc3ccc(CC4COS(=O)(=O)OC4)cc3)CC2)nc1
InChIInChI=1S/C21H27N3O5S/c1-2-16-12-22-21(23-13-16)24-9-7-20(8-10-24)29-19-5-3-17(4-6-19)11-18-14-27-30(25,26)28-15-18/h3-6,12-13,18,20H,2,7-11,14-15H2,1H3
InChIKeyFRERRYRLZKTPPH-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.54
Rot. Bonds6

About 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide

5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide (PubChem CID 87429369) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide.

Molecular Properties

Compound Name5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide
PubChem CID87429369
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide
SMILESCCc1cnc(N2CCC(Oc3ccc(CC4COS(=O)(=O)OC4)cc3)CC2)nc1
InChIInChI=1S/C21H27N3O5S/c1-2-16-12-22-21(23-13-16)24-9-7-20(8-10-24)29-19-5-3-17(4-6-19)11-18-14-27-30(25,26)28-15-18/h3-6,12-13,18,20H,2,7-11,14-15H2,1H3
InChIKeyFRERRYRLZKTPPH-UHFFFAOYSA-N
XLogP2.54
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide with MolForge

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Related Compounds

Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
N~4~,N~4~-dimethyl-5-(4-phenoxyphenyl)-2,4-pyrimidinediamine
CID 1473168
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
[5-(4-Hexyloxy-phenyl)-pyrimidin-2-yl]-methyl-sulfane
CID 2728726
5-(4-Isobutoxy-benzyl)-pyrimidine-2,4-diamine
CID 739795
2,4-Pyrimidinediamine, 5-[[4-(1-methylethoxy)phenyl]methyl]-
CID 826184
5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine
CID 463128
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine
CID 10408758
5-(3-Ethoxy-benzyl)-pyrimidine-2,4-diamine
CID 10634047
5-[(4-Ethoxy-3,5-diethylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112756

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide?
The IUPAC name of 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide (CID 87429369) is 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide.
What is the SMILES notation for 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide?
The canonical SMILES for 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide is CCc1cnc(N2CCC(Oc3ccc(CC4COS(=O)(=O)OC4)cc3)CC2)nc1.
What is the InChIKey of 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide?
The InChIKey is FRERRYRLZKTPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-2-16-12-22-21(23-13-16)24-9-7-20(8-10-24)29-19-5-3-17(4-6-19)11-18-14-27-30(25,26)28-15-18/h3-6,12-13,18,20H,2,7-11,14-15H2,1H3.
What are the key properties of 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide?
5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide has a molecular weight of 433.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide is sourced from PubChem (CID 87429369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).