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

C18H21N3O2S — CID 95918645

IUPAC4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
SMILESCC1CCN(c2cc(SCc3ccc4c(c3)OCO4)ncn2)CC1
InChIInChI=1S/C18H21N3O2S/c1-13-4-6-21(7-5-13)17-9-18(20-11-19-17)24-10-14-2-3-15-16(8-14)23-12-22-15/h2-3,8-9,11,13H,4-7,10,12H2,1H3
InChIKeyANQQSMCOQYBONJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.73
Rot. Bonds4

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

4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine (PubChem CID 95918645) 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-(4-methylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
PubChem CID95918645
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
SMILESCC1CCN(c2cc(SCc3ccc4c(c3)OCO4)ncn2)CC1
InChIInChI=1S/C18H21N3O2S/c1-13-4-6-21(7-5-13)17-9-18(20-11-19-17)24-10-14-2-3-15-16(8-14)23-12-22-15/h2-3,8-9,11,13H,4-7,10,12H2,1H3
InChIKeyANQQSMCOQYBONJ-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-(3-methylpiperidin-1-yl)pyrimidine
CID 110278168
5-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95918652
ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
CID 95918707
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 95918622
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300128
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364113
N-(4-ethylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856432

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine (CID 95918645) is 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine is CC1CCN(c2cc(SCc3ccc4c(c3)OCO4)ncn2)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine?
The InChIKey is ANQQSMCOQYBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-4-6-21(7-5-13)17-9-18(20-11-19-17)24-10-14-2-3-15-16(8-14)23-12-22-15/h2-3,8-9,11,13H,4-7,10,12H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine?
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-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-(4-methylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 95918645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).