2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

C18H20F3N3O3S — CID 136982642

IUPAC2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOCc1nc(C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H20F3N3O3S/c1-10(2)16(11-4-6-12(7-5-11)28-18(19,20)21)24-17(26)13-8-15(25)23-14(22-13)9-27-3/h4-8,10,16H,9H2,1-3H3,(H,24,26)(H,22,23,25)/t16-/m1/s1
InChIKeyUNELYBSDAUTZON-MRXNPFEDSA-N
MW415.44 g/mol
LogP3.66
Rot. Bonds7

About 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982642) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982642
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOCc1nc(C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H20F3N3O3S/c1-10(2)16(11-4-6-12(7-5-11)28-18(19,20)21)24-17(26)13-8-15(25)23-14(22-13)9-27-3/h4-8,10,16H,9H2,1-3H3,(H,24,26)(H,22,23,25)/t16-/m1/s1
InChIKeyUNELYBSDAUTZON-MRXNPFEDSA-N
XLogP3.66
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982642) is 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is COCc1nc(C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is UNELYBSDAUTZON-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-10(2)16(11-4-6-12(7-5-11)28-18(19,20)21)24-17(26)13-8-15(25)23-14(22-13)9-27-3/h4-8,10,16H,9H2,1-3H3,(H,24,26)(H,22,23,25)/t16-/m1/s1.
What are the key properties of 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).