(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone

C26H36N4O2 — CID 110148820

IUPAC(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone
SMILESCc1cc(N(C)C)nc(C2(C)CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)n1
InChIInChI=1S/C26H36N4O2/c1-20-17-22(29(3)4)28-23(27-20)25(2)11-8-14-30(19-25)24(31)26(12-15-32-16-13-26)18-21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16,18-19H2,1-4H3
InChIKeyGHWSDWJXGVJQRZ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.77
Rot. Bonds5

About (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone

(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone (PubChem CID 110148820) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone
PubChem CID110148820
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone
SMILESCc1cc(N(C)C)nc(C2(C)CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)n1
InChIInChI=1S/C26H36N4O2/c1-20-17-22(29(3)4)28-23(27-20)25(2)11-8-14-30(19-25)24(31)26(12-15-32-16-13-26)18-21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16,18-19H2,1-4H3
InChIKeyGHWSDWJXGVJQRZ-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone
CID 110150454
1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 124971988
(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 110148802
(4-benzyloxan-4-yl)-[4-(isoquinolin-6-ylmethyl)azepan-1-yl]methanone
CID 155986484
[4-(aminomethyl)oxan-4-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120941187
(4-benzyloxan-4-yl)-[(3R)-3-[6-(2-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 124950943
[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150925
(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150108
(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125008158
(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124997373
(4-benzyloxan-4-yl)-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 155984339
(4-benzyloxan-4-yl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110148797

Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone (CID 110148820) is (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone is Cc1cc(N(C)C)nc(C2(C)CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)n1.
What is the InChIKey of (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone?
The InChIKey is GHWSDWJXGVJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-20-17-22(29(3)4)28-23(27-20)25(2)11-8-14-30(19-25)24(31)26(12-15-32-16-13-26)18-21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16,18-19H2,1-4H3.
What are the key properties of (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone?
(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 436.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 110148820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).