1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one

C21H23ClN6O — CID 86299748

IUPAC1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)CCC2(C)C)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H23ClN6O/c1-14(17-12-27(13-24-17)16-6-4-15(22)5-7-16)25-20-23-11-9-18(26-20)28-19(29)8-10-21(28,2)3/h4-7,9,11-14H,8,10H2,1-3H3,(H,23,25,26)/t14-/m0/s1
InChIKeyTVHONDKMUTWBRP-AWEZNQCLSA-N
MW410.91 g/mol
LogP4.39
Rot. Bonds5

About 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one

1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one (PubChem CID 86299748) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one
PubChem CID86299748
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)CCC2(C)C)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H23ClN6O/c1-14(17-12-27(13-24-17)16-6-4-15(22)5-7-16)25-20-23-11-9-18(26-20)28-19(29)8-10-21(28,2)3/h4-7,9,11-14H,8,10H2,1-3H3,(H,23,25,26)/t14-/m0/s1
InChIKeyTVHONDKMUTWBRP-AWEZNQCLSA-N
XLogP4.39
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one with MolForge

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Related Compounds

2-[2-(4-chlorophenyl)-8-(methylamino)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
CID 10787073
3-chloro-N-(4-chlorophenyl)-5-(4-methyl-1-propyl-1H-imidazol-2-yl)pyridin-2-amine
CID 24785223
3-chloro-N-(4-chlorophenyl)-5-(4,5-dimethyl-1-propyl-1H-imidazol-2-yl)pyridin-2-amine
CID 24785482
US9434719, 388 as TFA salt
CID 86269829
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 86269832
US9434719, 399 as TFA salt
CID 86270015
(S)-3-(2-(((S)-1-(1-(4-Chlorophenyl)-1H-imidazol-4-yl)ethyl)amino)-6-methylpyrimidin-4-yl)-4-cyclopropyloxazolidin-2-one
CID 86299415
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 90452084
US9434719, 450 as TFA salt
CID 90454346
8-[3-Chloro-5-[4-(1,2-dimethylimidazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118395147
US10717746, Example 22
CID 124155389
US10717746, Example 12
CID 124155397

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one (CID 86299748) is 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one is C[C@H](Nc1nccc(N2C(=O)CCC2(C)C)n1)c1cn(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one?
The InChIKey is TVHONDKMUTWBRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-14(17-12-27(13-24-17)16-6-4-15(22)5-7-16)25-20-23-11-9-18(26-20)28-19(29)8-10-21(28,2)3/h4-7,9,11-14H,8,10H2,1-3H3,(H,23,25,26)/t14-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one?
1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one has a molecular weight of 410.91 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 86299748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).