N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

C21H20F3N5O2S — CID 136982898

IUPACN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O2S/c1-20(2,3)16(12-5-7-13(8-6-12)32-21(22,23)24)29-19(31)14-11-15(30)28-18(27-14)17-25-9-4-10-26-17/h4-11,16H,1-3H3,(H,29,31)(H,27,28,30)/t16-/m0/s1
InChIKeyYMLLJOQSDOPGBQ-INIZCTEOSA-N
MW463.49 g/mol
LogP4.36
Rot. Bonds5

About N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 136982898) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID136982898
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O2S/c1-20(2,3)16(12-5-7-13(8-6-12)32-21(22,23)24)29-19(31)14-11-15(30)28-18(27-14)17-25-9-4-10-26-17/h4-11,16H,1-3H3,(H,29,31)(H,27,28,30)/t16-/m0/s1
InChIKeyYMLLJOQSDOPGBQ-INIZCTEOSA-N
XLogP4.36
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 136982898) is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is YMLLJOQSDOPGBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-20(2,3)16(12-5-7-13(8-6-12)32-21(22,23)24)29-19(31)14-11-15(30)28-18(27-14)17-25-9-4-10-26-17/h4-11,16H,1-3H3,(H,29,31)(H,27,28,30)/t16-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).