[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C20H26N4O2 — CID 124998852

IUPAC[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCC[C@H]2c2nccc(CN(C)C)n2)cc1
InChIInChI=1S/C20H26N4O2/c1-23(2)13-17-10-11-21-19(22-17)18-5-4-12-24(18)20(25)16-8-6-15(7-9-16)14-26-3/h6-11,18H,4-5,12-14H2,1-3H3/t18-/m0/s1
InChIKeyRKQQENBOLHZSTC-SFHVURJKSA-N
MW354.45 g/mol
LogP2.66
Rot. Bonds6

About [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 124998852) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID124998852
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCC[C@H]2c2nccc(CN(C)C)n2)cc1
InChIInChI=1S/C20H26N4O2/c1-23(2)13-17-10-11-21-19(22-17)18-5-4-12-24(18)20(25)16-8-6-15(7-9-16)14-26-3/h6-11,18H,4-5,12-14H2,1-3H3/t18-/m0/s1
InChIKeyRKQQENBOLHZSTC-SFHVURJKSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone with MolForge

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Related Compounds

2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110117207
[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110117162
[(2R)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124993015
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 124979411
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 125013326
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124974232
[4-(methoxymethyl)phenyl]-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95322352
[2-[4-(dimethylamino)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 110262435
1-[2-[(2R)-1-cyclohexylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
CID 124941723
[4-(methoxymethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762290
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 137498982

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 124998852) is [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CCC[C@H]2c2nccc(CN(C)C)n2)cc1.
What is the InChIKey of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is RKQQENBOLHZSTC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23(2)13-17-10-11-21-19(22-17)18-5-4-12-24(18)20(25)16-8-6-15(7-9-16)14-26-3/h6-11,18H,4-5,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 354.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 124998852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).