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

C16H15F3N6O — CID 58119212

IUPAC2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O/c1-8(23-14-11(7-20)13(21)24-15(22)25-14)12(26)6-9-3-2-4-10(5-9)16(17,18)19/h2-5,8H,6H2,1H3,(H5,21,22,23,24,25)/t8-/m0/s1
InChIKeyJLTSVIWQFBWUIY-QMMMGPOBSA-N
MW364.33 g/mol
LogP2.14
Rot. Bonds5

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

2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 58119212) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
PubChem CID58119212
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O/c1-8(23-14-11(7-20)13(21)24-15(22)25-14)12(26)6-9-3-2-4-10(5-9)16(17,18)19/h2-5,8H,6H2,1H3,(H5,21,22,23,24,25)/t8-/m0/s1
InChIKeyJLTSVIWQFBWUIY-QMMMGPOBSA-N
XLogP2.14
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile (CID 58119212) is 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)C(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JLTSVIWQFBWUIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-8(23-14-11(7-20)13(21)24-15(22)25-14)12(26)6-9-3-2-4-10(5-9)16(17,18)19/h2-5,8H,6H2,1H3,(H5,21,22,23,24,25)/t8-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 364.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(2S)-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58119212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).