[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

C21H28N4O — CID 70764712

IUPAC[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCCC2c2ccc(CN(C)C)cc2)c(C)n1
InChIInChI=1S/C21H28N4O/c1-15-19(13-22-16(2)23-15)21(26)25-12-6-5-7-20(25)18-10-8-17(9-11-18)14-24(3)4/h8-11,13,20H,5-7,12,14H2,1-4H3
InChIKeyGNBZTUXYSMFFKM-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.52
Rot. Bonds4

About [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 70764712) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID70764712
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCCC2c2ccc(CN(C)C)cc2)c(C)n1
InChIInChI=1S/C21H28N4O/c1-15-19(13-22-16(2)23-15)21(26)25-12-6-5-7-20(25)18-10-8-17(9-11-18)14-24(3)4/h8-11,13,20H,5-7,12,14H2,1-4H3
InChIKeyGNBZTUXYSMFFKM-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 118763717
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
(4-chloro-2-methoxyphenyl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 131921576
(4-chloro-1-methylpyrazol-5-yl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 70769553
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154569313
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70709336
[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 99962130
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
CID 171139352
[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 92594909

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 70764712) is [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCCCC2c2ccc(CN(C)C)cc2)c(C)n1.
What is the InChIKey of [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is GNBZTUXYSMFFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-19(13-22-16(2)23-15)21(26)25-12-6-5-7-20(25)18-10-8-17(9-11-18)14-24(3)4/h8-11,13,20H,5-7,12,14H2,1-4H3.
What are the key properties of [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70764712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).