5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile

C18H11F3N10O2S2 — CID 157358994

IUPAC5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Nc2s[nH]c(=O)c2C#N)ncn1.N#Cc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O
InChIInChI=1S/C9H4F3N5OS.C9H7N5OS/c10-9(11,12)5-1-6(15-3-14-5)16-8-4(2-13)7(18)17-19-8;1-5-2-7(12-4-11-5)13-9-6(3-10)8(15)14-16-9/h1,3H,(H,17,18)(H,14,15,16);2,4H,1H3,(H,14,15)(H,11,12,13)
InChIKeyBIKMQJRRBGUANU-UHFFFAOYSA-N
MW520.48 g/mol
LogP3.01
Rot. Bonds4

About 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile

5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 157358994) has the molecular formula C18H11F3N10O2S2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID157358994
Molecular FormulaC18H11F3N10O2S2
Molecular Weight520.48 g/mol
Exact Mass520.05
IUPAC Name5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Nc2s[nH]c(=O)c2C#N)ncn1.N#Cc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O
InChIInChI=1S/C9H4F3N5OS.C9H7N5OS/c10-9(11,12)5-1-6(15-3-14-5)16-8-4(2-13)7(18)17-19-8;1-5-2-7(12-4-11-5)13-9-6(3-10)8(15)14-16-9/h1,3H,(H,17,18)(H,14,15,16);2,4H,1H3,(H,14,15)(H,11,12,13)
InChIKeyBIKMQJRRBGUANU-UHFFFAOYSA-N
XLogP3.01
TPSA188.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile (CID 157358994) is 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile is Cc1cc(Nc2s[nH]c(=O)c2C#N)ncn1.N#Cc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O.
What is the InChIKey of 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is BIKMQJRRBGUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N5OS.C9H7N5OS/c10-9(11,12)5-1-6(15-3-14-5)16-8-4(2-13)7(18)17-19-8;1-5-2-7(12-4-11-5)13-9-6(3-10)8(15)14-16-9/h1,3H,(H,17,18)(H,14,15,16);2,4H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 520.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methylpyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile;3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 157358994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).