2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile

C27H24F6N6O2 — CID 58119179

IUPAC2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N[C@@H](C)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N)C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F6N6O2/c1-14(21(40)11-16-5-3-7-18(9-16)26(28,29)30)36-23-20(13-34)24(39-25(35)38-23)37-15(2)22(41)12-17-6-4-8-19(10-17)27(31,32)33/h3-10,14-15H,11-12H2,1-2H3,(H4,35,36,37,38,39)/t14-,15-/m0/s1
InChIKeyMPQRAKPPFTWIHL-GJZGRUSLSA-N
MW578.52 g/mol
LogP5.19
Rot. Bonds10

About 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile

2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 58119179) has the molecular formula C27H24F6N6O2 and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
PubChem CID58119179
Molecular FormulaC27H24F6N6O2
Molecular Weight578.52 g/mol
Exact Mass578.19
IUPAC Name2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N[C@@H](C)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N)C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F6N6O2/c1-14(21(40)11-16-5-3-7-18(9-16)26(28,29)30)36-23-20(13-34)24(39-25(35)38-23)37-15(2)22(41)12-17-6-4-8-19(10-17)27(31,32)33/h3-10,14-15H,11-12H2,1-2H3,(H4,35,36,37,38,39)/t14-,15-/m0/s1
InChIKeyMPQRAKPPFTWIHL-GJZGRUSLSA-N
XLogP5.19
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile (CID 58119179) is 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N[C@@H](C)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N)C(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MPQRAKPPFTWIHL-GJZGRUSLSA-N. The full InChI is InChI=1S/C27H24F6N6O2/c1-14(21(40)11-16-5-3-7-18(9-16)26(28,29)30)36-23-20(13-34)24(39-25(35)38-23)37-15(2)22(41)12-17-6-4-8-19(10-17)27(31,32)33/h3-10,14-15H,11-12H2,1-2H3,(H4,35,36,37,38,39)/t14-,15-/m0/s1.
What are the key properties of 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 578.52 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-bis[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58119179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).