3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one

C21H22ClN7O — CID 142748935

IUPAC3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one
SMILESCC(C)c1c[nH]c(=O)n1-c1ccnc(N[C@@H](C)c2cn(-c3cccc(Cl)c3)cn2)n1
InChIInChI=1S/C21H22ClN7O/c1-13(2)18-10-24-21(30)29(18)19-7-8-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-5-15(22)9-16/h4-14H,1-3H3,(H,24,30)(H,23,26,27)/t14-/m0/s1
InChIKeyXASZSXRYAFCWQE-AWEZNQCLSA-N
MW423.91 g/mol
LogP4.09
Rot. Bonds6

About 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one

3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one (PubChem CID 142748935) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one
PubChem CID142748935
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one
SMILESCC(C)c1c[nH]c(=O)n1-c1ccnc(N[C@@H](C)c2cn(-c3cccc(Cl)c3)cn2)n1
InChIInChI=1S/C21H22ClN7O/c1-13(2)18-10-24-21(30)29(18)19-7-8-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-5-15(22)9-16/h4-14H,1-3H3,(H,24,30)(H,23,26,27)/t14-/m0/s1
InChIKeyXASZSXRYAFCWQE-AWEZNQCLSA-N
XLogP4.09
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-1-[2-[1-[1-(4-chlorophenyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one
CID 137440064
(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one
CID 159270671
(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-3-methyl-5-propan-2-ylimidazolidin-2-one
CID 137439990
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890706
(4S)-3-[2-[[(1S)-1-[1-(3-chloro-5-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-3-[2-[[(1S)-1-[1-(3,5-dichlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one;(4S)-1-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(4S)-1-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 159382710
(4R)-3-[2-[[(1S)-1-[1-(3,4-difluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
CID 90417093
5-propan-2-yl-1-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]imidazolidin-2-one
CID 172873638
4-(1,1-difluoropropan-2-yl)-3-[2-[[(1S)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90414511
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822
1-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 138555054
methyl (3R)-3-[1-(3-chlorophenyl)imidazol-4-yl]butanoate
CID 174524375

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one (CID 142748935) is 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one is CC(C)c1c[nH]c(=O)n1-c1ccnc(N[C@@H](C)c2cn(-c3cccc(Cl)c3)cn2)n1.
What is the InChIKey of 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one?
The InChIKey is XASZSXRYAFCWQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-13(2)18-10-24-21(30)29(18)19-7-8-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-5-15(22)9-16/h4-14H,1-3H3,(H,24,30)(H,23,26,27)/t14-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one?
3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one has a molecular weight of 423.91 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1H-imidazol-2-one is sourced from PubChem (CID 142748935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).