N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

C20H22F3N5O2S — CID 139268028

IUPACN-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O2S/c1-11(2)16(12-4-6-13(7-5-12)31-20(21,22)23)28-19(30)14-10-15(29)27-18(26-14)17-24-8-3-9-25-17/h3-9,11,14,16,18,26H,10H2,1-2H3,(H,27,29)(H,28,30)/t14?,16-,18?/m1/s1
InChIKeyQENFNEPWOGFWNQ-BFHRDPOASA-N
MW453.49 g/mol
LogP3.08
Rot. Bonds6

About N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268028) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268028
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O2S/c1-11(2)16(12-4-6-13(7-5-12)31-20(21,22)23)28-19(30)14-10-15(29)27-18(26-14)17-24-8-3-9-25-17/h3-9,11,14,16,18,26H,10H2,1-2H3,(H,27,29)(H,28,30)/t14?,16-,18?/m1/s1
InChIKeyQENFNEPWOGFWNQ-BFHRDPOASA-N
XLogP3.08
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
US9815796, Example 260
CID 139268191
US9815796, Example 72
CID 139268003
US9815796, Example 73
CID 139268004
US9815796, Example 76
CID 139268007
US9815796, Example 77
CID 139268008
US9815796, Example 80
CID 139268011
US9815796, Example 82
CID 139268013
US9815796, Example 90
CID 139268021
US9815796, Example 91
CID 139268022
US9815796, Example 94
CID 139268025
US9815796, Example 95
CID 139268026

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268028) is N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is QENFNEPWOGFWNQ-BFHRDPOASA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-11(2)16(12-4-6-13(7-5-12)31-20(21,22)23)28-19(30)14-10-15(29)27-18(26-14)17-24-8-3-9-25-17/h3-9,11,14,16,18,26H,10H2,1-2H3,(H,27,29)(H,28,30)/t14?,16-,18?/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).