(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone

C18H22N4O2 — CID 129477579

IUPAC(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C18H22N4O2/c1-21(13-17-19-9-5-10-20-17)14-8-11-22(12-14)18(23)15-6-3-4-7-16(15)24-2/h3-7,9-10,14H,8,11-13H2,1-2H3/t14-/m0/s1
InChIKeySBOGXXBFSHVTPA-AWEZNQCLSA-N
MW326.40 g/mol
LogP1.83
Rot. Bonds5

About (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone

(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 129477579) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
PubChem CID129477579
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1
InChIInChI=1S/C18H22N4O2/c1-21(13-17-19-9-5-10-20-17)14-8-11-22(12-14)18(23)15-6-3-4-7-16(15)24-2/h3-7,9-10,14H,8,11-13H2,1-2H3/t14-/m0/s1
InChIKeySBOGXXBFSHVTPA-AWEZNQCLSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 129477332
3-methoxy-2-methyl-1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]propan-1-one
CID 128999786
[4-[3-[(dimethylamino)methyl]pyrazin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 110116964
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(4S)-4-methoxy-1-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one
CID 129477351
4-methoxy-1-[3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pentan-1-one
CID 128999784
(5-chlorofuran-2-yl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 129477840
(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477695
(2S)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477697
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone (CID 129477579) is (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone is COc1ccccc1C(=O)N1CC[C@H](N(C)Cc2ncccn2)C1.
What is the InChIKey of (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is SBOGXXBFSHVTPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21(13-17-19-9-5-10-20-17)14-8-11-22(12-14)18(23)15-6-3-4-7-16(15)24-2/h3-7,9-10,14H,8,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
(2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129477579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).