1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C23H33N5O2 — CID 92638516

IUPAC1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(C)cccc1CN(C)Cc1cc(N(C)C)nc([C@@H]2CCCN2C(C)=O)n1
InChIInChI=1S/C23H33N5O2/c1-16-9-7-10-18(22(16)30-6)14-27(5)15-19-13-21(26(3)4)25-23(24-19)20-11-8-12-28(20)17(2)29/h7,9-10,13,20H,8,11-12,14-15H2,1-6H3/t20-/m0/s1
InChIKeyREBFBYQWKXKTBG-FQEVSTJZSA-N
MW411.55 g/mol
LogP3.18
Rot. Bonds7

About 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92638516) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID92638516
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(C)cccc1CN(C)Cc1cc(N(C)C)nc([C@@H]2CCCN2C(C)=O)n1
InChIInChI=1S/C23H33N5O2/c1-16-9-7-10-18(22(16)30-6)14-27(5)15-19-13-21(26(3)4)25-23(24-19)20-11-8-12-28(20)17(2)29/h7,9-10,13,20H,8,11-12,14-15H2,1-6H3/t20-/m0/s1
InChIKeyREBFBYQWKXKTBG-FQEVSTJZSA-N
XLogP3.18
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-N,2-dimethylpropanamide
CID 110259530
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-2-[4-(dimethylamino)phenyl]-N-methylacetamide
CID 110092483
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 92638511
N-[[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624317
N-[[6-(dimethylamino)-2-[1-(3-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110092366
N-[[6-(dimethylamino)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110259598
N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624323
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide
CID 92638531
N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide
CID 92638474
N-[[2-[(2R)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624328
1-[(2S)-2-[8-[2-(2-methoxyphenyl)ethyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95833060
1-[2-[4-[(dimethylamino)methyl]-6-(methylamino)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110092358

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92638516) is 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is COc1c(C)cccc1CN(C)Cc1cc(N(C)C)nc([C@@H]2CCCN2C(C)=O)n1.
What is the InChIKey of 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is REBFBYQWKXKTBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-16-9-7-10-18(22(16)30-6)14-27(5)15-19-13-21(26(3)4)25-23(24-19)20-11-8-12-28(20)17(2)29/h7,9-10,13,20H,8,11-12,14-15H2,1-6H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 411.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(dimethylamino)-6-[[(2-methoxy-3-methylphenyl)methyl-methylamino]methyl]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92638516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).