2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile

C15H12F3N5OS2 — CID 58119098

IUPAC2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)Cc2ccc(C(F)(F)F)cn2)c1C#N
InChIInChI=1S/C15H12F3N5OS2/c1-25-12-11(5-19)13(23-14(20)22-12)26-7-10(24)4-9-3-2-8(6-21-9)15(16,17)18/h2-3,6H,4,7H2,1H3,(H2,20,22,23)
InChIKeySEHHGZTUBMEWFE-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.97
Rot. Bonds6

About 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile

2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 58119098) has the molecular formula C15H12F3N5OS2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID58119098
Molecular FormulaC15H12F3N5OS2
Molecular Weight399.42 g/mol
Exact Mass399.04
IUPAC Name2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)Cc2ccc(C(F)(F)F)cn2)c1C#N
InChIInChI=1S/C15H12F3N5OS2/c1-25-12-11(5-19)13(23-14(20)22-12)26-7-10(24)4-9-3-2-8(6-21-9)15(16,17)18/h2-3,6H,4,7H2,1H3,(H2,20,22,23)
InChIKeySEHHGZTUBMEWFE-UHFFFAOYSA-N
XLogP2.97
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 689226
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047938
ethyl 5-[3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropyl]-4-isocyano-3-methylthiophene-2-carboxylate
CID 58119198
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide
CID 90481454
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
CID 163789486
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047919
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile (CID 58119098) is 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCC(=O)Cc2ccc(C(F)(F)F)cn2)c1C#N.
What is the InChIKey of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is SEHHGZTUBMEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5OS2/c1-25-12-11(5-19)13(23-14(20)22-12)26-7-10(24)4-9-3-2-8(6-21-9)15(16,17)18/h2-3,6H,4,7H2,1H3,(H2,20,22,23).
What are the key properties of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile?
2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 399.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 58119098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).