1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

C23H28N6O3 — CID 92617378

IUPAC1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN(C(=O)Cc3nonc3C)C2)c1
InChIInChI=1S/C23H28N6O3/c1-15-20(27-32-26-15)12-21(30)29-10-6-8-17(14-29)22-19(13-24-23(25-22)28(2)3)16-7-5-9-18(11-16)31-4/h5,7,9,11,13,17H,6,8,10,12,14H2,1-4H3/t17-/m1/s1
InChIKeyDIUHXHZZFZKYPO-QGZVFWFLSA-N
MW436.52 g/mol
LogP2.86
Rot. Bonds6

About 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (PubChem CID 92617378) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
PubChem CID92617378
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN(C(=O)Cc3nonc3C)C2)c1
InChIInChI=1S/C23H28N6O3/c1-15-20(27-32-26-15)12-21(30)29-10-6-8-17(14-29)22-19(13-24-23(25-22)28(2)3)16-7-5-9-18(11-16)31-4/h5,7,9,11,13,17H,6,8,10,12,14H2,1-4H3/t17-/m1/s1
InChIKeyDIUHXHZZFZKYPO-QGZVFWFLSA-N
XLogP2.86
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266563
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
1-[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617358
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92617445
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127248735
1-[2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266370
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 92617650
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (CID 92617378) is 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN(C(=O)Cc3nonc3C)C2)c1.
What is the InChIKey of 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The InChIKey is DIUHXHZZFZKYPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-20(27-32-26-15)12-21(30)29-10-6-8-17(14-29)22-19(13-24-23(25-22)28(2)3)16-7-5-9-18(11-16)31-4/h5,7,9,11,13,17H,6,8,10,12,14H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone has a molecular weight of 436.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 92617378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).