(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

C22H26ClN7O — CID 137439990

IUPAC(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
SMILES[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C(=O)N1C
InChIInChI=1S/C22H26ClN7O/c1-14(2)19-12-28(4)22(31)30(19)20-9-10-24-21(27-20)26-15(3)18-11-29(13-25-18)17-7-5-16(23)6-8-17/h5-11,13-15,19H,12H2,1-4H3,(H,24,26,27)/t15-,19+/m0/s1/i12D2
InChIKeyLLOKAMKYLWDVID-IXZFBYTGSA-N
MW441.96 g/mol
LogP4.39
Rot. Bonds6

About (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

(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 (PubChem CID 137439990) has the molecular formula C22H26ClN7O and a molecular weight of 441.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137439990
Molecular FormulaC22H26ClN7O
Molecular Weight441.96 g/mol
Exact Mass441.20
IUPAC Name(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
SMILES[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C(=O)N1C
InChIInChI=1S/C22H26ClN7O/c1-14(2)19-12-28(4)22(31)30(19)20-9-10-24-21(27-20)26-15(3)18-11-29(13-25-18)17-7-5-16(23)6-8-17/h5-11,13-15,19H,12H2,1-4H3,(H,24,26,27)/t15-,19+/m0/s1/i12D2
InChIKeyLLOKAMKYLWDVID-IXZFBYTGSA-N
XLogP4.39
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(Cl)cc4)cn3)n2)C(=O)N1C.
What is the InChIKey of (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?
The InChIKey is LLOKAMKYLWDVID-IXZFBYTGSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-14(2)19-12-28(4)22(31)30(19)20-9-10-24-21(27-20)26-15(3)18-11-29(13-25-18)17-7-5-16(23)6-8-17/h5-11,13-15,19H,12H2,1-4H3,(H,24,26,27)/t15-,19+/m0/s1/i12D2.
What are the key properties of (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?
(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 has a molecular weight of 441.96 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137439990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).