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

C18H15F3N4O2S — CID 59387236

IUPAC5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)C(c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C18H15F3N4O2S/c1-17(13-8-7-12(9-22)28-13)14(15(26)25(2)16(23)24-17)10-3-5-11(6-4-10)27-18(19,20)21/h3-8,14H,1-2H3,(H2,23,24)/t14?,17-/m1/s1
InChIKeyZKAMGTNVGDOGRA-FBMWCMRBSA-N
MW408.41 g/mol
LogP3.30
Rot. Bonds3

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

5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 59387236) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID59387236
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)C(c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C18H15F3N4O2S/c1-17(13-8-7-12(9-22)28-13)14(15(26)25(2)16(23)24-17)10-3-5-11(6-4-10)27-18(19,20)21/h3-8,14H,1-2H3,(H2,23,24)/t14?,17-/m1/s1
InChIKeyZKAMGTNVGDOGRA-FBMWCMRBSA-N
XLogP3.30
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (CID 59387236) is 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N.
What is the InChIKey of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is ZKAMGTNVGDOGRA-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-17(13-8-7-12(9-22)28-13)14(15(26)25(2)16(23)24-17)10-3-5-11(6-4-10)27-18(19,20)21/h3-8,14H,1-2H3,(H2,23,24)/t14?,17-/m1/s1.
What are the key properties of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 408.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 59387236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).