4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine

C18H21N3O3 — CID 74246946

IUPAC4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
SMILESCOc1cc(CN2CCCC(c3ccncn3)C2)cc2c1OCO2
InChIInChI=1S/C18H21N3O3/c1-22-16-7-13(8-17-18(16)24-12-23-17)9-21-6-2-3-14(10-21)15-4-5-19-11-20-15/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3
InChIKeyUOGALRRCMAMLEJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.59
Rot. Bonds4

About 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine

4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine (PubChem CID 74246946) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
PubChem CID74246946
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
SMILESCOc1cc(CN2CCCC(c3ccncn3)C2)cc2c1OCO2
InChIInChI=1S/C18H21N3O3/c1-22-16-7-13(8-17-18(16)24-12-23-17)9-21-6-2-3-14(10-21)15-4-5-19-11-20-15/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3
InChIKeyUOGALRRCMAMLEJ-UHFFFAOYSA-N
XLogP2.59
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45171577
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
4-[(3S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124976907
4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
CID 124984221
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
4-[(3R)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]pyrimidine
CID 98323673
2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
CID 124977007
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidine
CID 110096175
5-[[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,3-thiazole
CID 124980487
4-[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-3-yl]pyrimidine
CID 131891459

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine?
The IUPAC name of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine (CID 74246946) is 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine.
What is the SMILES notation for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine?
The canonical SMILES for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine is COc1cc(CN2CCCC(c3ccncn3)C2)cc2c1OCO2.
What is the InChIKey of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine?
The InChIKey is UOGALRRCMAMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-22-16-7-13(8-17-18(16)24-12-23-17)9-21-6-2-3-14(10-21)15-4-5-19-11-20-15/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3.
What are the key properties of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine?
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine has a molecular weight of 327.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine is sourced from PubChem (CID 74246946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).