4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine

C21H27N3O — CID 74236987

IUPAC4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine
SMILESCc1cncnc1C1CCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C21H27N3O/c1-15-12-22-14-23-20(15)17-6-8-24(9-7-17)13-16-4-5-19-18(10-16)11-21(2,3)25-19/h4-5,10,12,14,17H,6-9,11,13H2,1-3H3
InChIKeyZUKIPTGCLDCHFR-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.88
Rot. Bonds3

About 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine

4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine (PubChem CID 74236987) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine
PubChem CID74236987
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine
SMILESCc1cncnc1C1CCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C21H27N3O/c1-15-12-22-14-23-20(15)17-6-8-24(9-7-17)13-16-4-5-19-18(10-16)11-21(2,3)25-19/h4-5,10,12,14,17H,6-9,11,13H2,1-3H3
InChIKeyZUKIPTGCLDCHFR-UHFFFAOYSA-N
XLogP3.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 56916128
(4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 95729180
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidine-4-carboxamide
CID 126794663
1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 97159105
(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 99931645
4-[1-(cyclopropylmethyl)piperidin-4-yl]-5-methylpyrimidine
CID 73440387
(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 70746185
8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 74234956
1-methyl-2-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]indole
CID 74248694
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-ethylpiperidin-4-amine
CID 63271340
(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936096
6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-ethoxy-6-azaspiro[3.4]octane
CID 126807038

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine?
The IUPAC name of 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine (CID 74236987) is 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine.
What is the SMILES notation for 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine?
The canonical SMILES for 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine is Cc1cncnc1C1CCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1.
What is the InChIKey of 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine?
The InChIKey is ZUKIPTGCLDCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-12-22-14-23-20(15)17-6-8-24(9-7-17)13-16-4-5-19-18(10-16)11-21(2,3)25-19/h4-5,10,12,14,17H,6-9,11,13H2,1-3H3.
What are the key properties of 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine?
4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine has a molecular weight of 337.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine is sourced from PubChem (CID 74236987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).