4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine

C18H21N3O2S — CID 110278168

IUPAC4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
SMILESCC1CCCN(c2cc(SCc3ccc4c(c3)OCO4)ncn2)C1
InChIInChI=1S/C18H21N3O2S/c1-13-3-2-6-21(9-13)17-8-18(20-11-19-17)24-10-14-4-5-15-16(7-14)23-12-22-15/h4-5,7-8,11,13H,2-3,6,9-10,12H2,1H3
InChIKeyZDPMNSSKHUFWAW-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.73
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine

4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine (PubChem CID 110278168) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
PubChem CID110278168
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
SMILESCC1CCCN(c2cc(SCc3ccc4c(c3)OCO4)ncn2)C1
InChIInChI=1S/C18H21N3O2S/c1-13-3-2-6-21(9-13)17-8-18(20-11-19-17)24-10-14-4-5-15-16(7-14)23-12-22-15/h4-5,7-8,11,13H,2-3,6,9-10,12H2,1H3
InChIKeyZDPMNSSKHUFWAW-UHFFFAOYSA-N
XLogP3.73
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
CID 95918645
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
CID 110278160
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542521
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 100791536
N-(2,5-dimethylphenyl)-2-[6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093193
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
CID 95918707
N-(2-chloro-4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899153
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926130

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine (CID 110278168) is 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine is CC1CCCN(c2cc(SCc3ccc4c(c3)OCO4)ncn2)C1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine?
The InChIKey is ZDPMNSSKHUFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-3-2-6-21(9-13)17-8-18(20-11-19-17)24-10-14-4-5-15-16(7-14)23-12-22-15/h4-5,7-8,11,13H,2-3,6,9-10,12H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine?
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine has a molecular weight of 343.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 110278168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).