5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

C17H14F3N5OS — CID 59387461

IUPAC5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C17H14F3N5OS/c1-16(12-6-4-10(7-21)27-12)13(14(26)25(2)15(22)24-16)11-5-3-9(8-23-11)17(18,19)20/h3-6,8,13H,1-2H3,(H2,22,24)/t13-,16+/m0/s1
InChIKeyDBDAFDSRBORXBM-XJKSGUPXSA-N
MW393.39 g/mol
LogP2.82
Rot. Bonds2

About 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 59387461) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID59387461
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C17H14F3N5OS/c1-16(12-6-4-10(7-21)27-12)13(14(26)25(2)15(22)24-16)11-5-3-9(8-23-11)17(18,19)20/h3-6,8,13H,1-2H3,(H2,22,24)/t13-,16+/m0/s1
InChIKeyDBDAFDSRBORXBM-XJKSGUPXSA-N
XLogP2.82
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (CID 59387461) is 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is CN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(C#N)s2)N=C1N.
What is the InChIKey of 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is DBDAFDSRBORXBM-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H14F3N5OS/c1-16(12-6-4-10(7-21)27-12)13(14(26)25(2)15(22)24-16)11-5-3-9(8-23-11)17(18,19)20/h3-6,8,13H,1-2H3,(H2,22,24)/t13-,16+/m0/s1.
What are the key properties of 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 393.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 59387461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).