N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C22H17F3N4O2S — CID 166402622

IUPACN-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2csc3nc(CNC(=O)c4cnccc4C(F)(F)F)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C22H17F3N4O2S/c1-11-3-4-13(12(2)7-11)15-10-32-21-18(15)20(31)28-17(29-21)9-27-19(30)14-8-26-6-5-16(14)22(23,24)25/h3-8,10H,9H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyURHNNPINRGQPTA-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.61
Rot. Bonds4

About N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 166402622) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID166402622
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC NameN-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2csc3nc(CNC(=O)c4cnccc4C(F)(F)F)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C22H17F3N4O2S/c1-11-3-4-13(12(2)7-11)15-10-32-21-18(15)20(31)28-17(29-21)9-27-19(30)14-8-26-6-5-16(14)22(23,24)25/h3-8,10H,9H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyURHNNPINRGQPTA-UHFFFAOYSA-N
XLogP4.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
5-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868644
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084626
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018286
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839701
5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195290
5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840135
N-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2726855
4-(trifluoromethyl)-N-trimethylsilylpyridine-3-carboxamide
CID 170555219
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839706

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 166402622) is N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(-c2csc3nc(CNC(=O)c4cnccc4C(F)(F)F)[nH]c(=O)c23)c(C)c1.
What is the InChIKey of N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is URHNNPINRGQPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-11-3-4-13(12(2)7-11)15-10-32-21-18(15)20(31)28-17(29-21)9-27-19(30)14-8-26-6-5-16(14)22(23,24)25/h3-8,10H,9H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 166402622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).