(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

C23H26F3N7O — CID 130469617

IUPAC(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
SMILESCC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)n1
InChIInChI=1S/C23H26F3N7O/c1-14(2)19-12-31(4)22(34)33(19)20-9-10-27-21(30-20)29-15(3)18-11-32(13-28-18)17-7-5-16(6-8-17)23(24,25)26/h5-11,13-15,19H,12H2,1-4H3,(H,27,29,30)/t15-,19+/m0/s1
InChIKeyUXXHPNCKEINKJX-HNAYVOBHSA-N
MW473.50 g/mol
LogP4.75
Rot. Bonds6

About (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

(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 (PubChem CID 130469617) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130469617
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name(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
SMILESCC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)n1
InChIInChI=1S/C23H26F3N7O/c1-14(2)19-12-31(4)22(34)33(19)20-9-10-27-21(30-20)29-15(3)18-11-32(13-28-18)17-7-5-16(6-8-17)23(24,25)26/h5-11,13-15,19H,12H2,1-4H3,(H,27,29,30)/t15-,19+/m0/s1
InChIKeyUXXHPNCKEINKJX-HNAYVOBHSA-N
XLogP4.75
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 130469617) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)cn2)n1.
What is the InChIKey of (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?
The InChIKey is UXXHPNCKEINKJX-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-14(2)19-12-31(4)22(34)33(19)20-9-10-27-21(30-20)29-15(3)18-11-32(13-28-18)17-7-5-16(6-8-17)23(24,25)26/h5-11,13-15,19H,12H2,1-4H3,(H,27,29,30)/t15-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130469617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).