3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one

C20H29N5O — CID 124949985

IUPAC3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
SMILESCn1ccnc1-c1cc(C[C@H]2CCCN(C(=O)CC(C)(C)C)C2)ncn1
InChIInChI=1S/C20H29N5O/c1-20(2,3)12-18(26)25-8-5-6-15(13-25)10-16-11-17(23-14-22-16)19-21-7-9-24(19)4/h7,9,11,14-15H,5-6,8,10,12-13H2,1-4H3/t15-/m1/s1
InChIKeyCYGHQEHOCODWQN-OAHLLOKOSA-N
MW355.49 g/mol
LogP3.09
Rot. Bonds4

About 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one (PubChem CID 124949985) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
PubChem CID124949985
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
SMILESCn1ccnc1-c1cc(C[C@H]2CCCN(C(=O)CC(C)(C)C)C2)ncn1
InChIInChI=1S/C20H29N5O/c1-20(2,3)12-18(26)25-8-5-6-15(13-25)10-16-11-17(23-14-22-16)19-21-7-9-24(19)4/h7,9,11,14-15H,5-6,8,10,12-13H2,1-4H3/t15-/m1/s1
InChIKeyCYGHQEHOCODWQN-OAHLLOKOSA-N
XLogP3.09
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 125025489
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854
[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124991197
1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 124954810
(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 125007681
4-(1-methylimidazol-2-yl)-6-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
CID 124641296
1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
CID 126776469
cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 124993993
4-[[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 124980275
2-hydroxy-1-[3-[[6-(methylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 110269085
2-amino-1-[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124990596
1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 80660591

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one (CID 124949985) is 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one is Cn1ccnc1-c1cc(C[C@H]2CCCN(C(=O)CC(C)(C)C)C2)ncn1.
What is the InChIKey of 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is CYGHQEHOCODWQN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N5O/c1-20(2,3)12-18(26)25-8-5-6-15(13-25)10-16-11-17(23-14-22-16)19-21-7-9-24(19)4/h7,9,11,14-15H,5-6,8,10,12-13H2,1-4H3/t15-/m1/s1.
What are the key properties of 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 355.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 124949985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).