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

C18H21FN4O — CID 124979411

IUPAC[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
SMILESCN(C)Cc1ccnc([C@@H]2CCCN2C(=O)c2ccccc2F)n1
InChIInChI=1S/C18H21FN4O/c1-22(2)12-13-9-10-20-17(21-13)16-8-5-11-23(16)18(24)14-6-3-4-7-15(14)19/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyMBDNRAIJZDQRQG-INIZCTEOSA-N
MW328.39 g/mol
LogP2.65
Rot. Bonds4

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

[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 124979411) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID124979411
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
SMILESCN(C)Cc1ccnc([C@@H]2CCCN2C(=O)c2ccccc2F)n1
InChIInChI=1S/C18H21FN4O/c1-22(2)12-13-9-10-20-17(21-13)16-8-5-11-23(16)18(24)14-6-3-4-7-15(14)19/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyMBDNRAIJZDQRQG-INIZCTEOSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110117162
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124974232
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 125013326
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124998852
2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110117207
[(2R)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124993015
1-[2-[4-[(dimethylamino)methyl]-6-(methylamino)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110092358
1-[2-[(2R)-1-cyclohexylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
CID 124941723
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 137498982
N-[[2-[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 124953617
[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 53009589

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone (CID 124979411) is [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone is CN(C)Cc1ccnc([C@@H]2CCCN2C(=O)c2ccccc2F)n1.
What is the InChIKey of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is MBDNRAIJZDQRQG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-22(2)12-13-9-10-20-17(21-13)16-8-5-11-23(16)18(24)14-6-3-4-7-15(14)19/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 328.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 124979411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).