1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone

C26H30N4O3 — CID 110266461

IUPAC1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)COc3ccccc3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-29(2)26-27-16-23(19-9-7-13-22(15-19)32-3)25(28-26)20-10-8-14-30(17-20)24(31)18-33-21-11-5-4-6-12-21/h4-7,9,11-13,15-16,20H,8,10,14,17-18H2,1-3H3
InChIKeyDVMMOUPSFKTCSQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.00
Rot. Bonds7

About 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone

1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 110266461) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID110266461
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESCOc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)COc3ccccc3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-29(2)26-27-16-23(19-9-7-13-22(15-19)32-3)25(28-26)20-10-8-14-30(17-20)24(31)18-33-21-11-5-4-6-12-21/h4-7,9,11-13,15-16,20H,8,10,14,17-18H2,1-3H3
InChIKeyDVMMOUPSFKTCSQ-UHFFFAOYSA-N
XLogP4.00
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617378
[(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-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
2-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 92615344
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone (CID 110266461) is 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone is COc1cccc(-c2cnc(N(C)C)nc2C2CCCN(C(=O)COc3ccccc3)C2)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is DVMMOUPSFKTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-29(2)26-27-16-23(19-9-7-13-22(15-19)32-3)25(28-26)20-10-8-14-30(17-20)24(31)18-33-21-11-5-4-6-12-21/h4-7,9,11-13,15-16,20H,8,10,14,17-18H2,1-3H3.
What are the key properties of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 446.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 110266461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).