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

C18H17F4N5O2S — CID 139268191

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N5O2S/c1-9(10-3-4-13(11(19)7-10)30-18(20,21)22)25-17(29)12-8-14(28)27-16(26-12)15-23-5-2-6-24-15/h2-7,9,12,16,26H,8H2,1H3,(H,25,29)(H,27,28)/t9-,12?,16?/m1/s1
InChIKeyOPDYPFDQAWSKLI-KADTZOLHSA-N
MW443.43 g/mol
LogP2.58
Rot. Bonds5

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268191) has the molecular formula C18H17F4N5O2S and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268191
Molecular FormulaC18H17F4N5O2S
Molecular Weight443.43 g/mol
Exact Mass443.10
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C18H17F4N5O2S/c1-9(10-3-4-13(11(19)7-10)30-18(20,21)22)25-17(29)12-8-14(28)27-16(26-12)15-23-5-2-6-24-15/h2-7,9,12,16,26H,8H2,1H3,(H,25,29)(H,27,28)/t9-,12?,16?/m1/s1
InChIKeyOPDYPFDQAWSKLI-KADTZOLHSA-N
XLogP2.58
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
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
US9815796, Example 97
CID 139268028

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268191) is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is OPDYPFDQAWSKLI-KADTZOLHSA-N. The full InChI is InChI=1S/C18H17F4N5O2S/c1-9(10-3-4-13(11(19)7-10)30-18(20,21)22)25-17(29)12-8-14(28)27-16(26-12)15-23-5-2-6-24-15/h2-7,9,12,16,26H,8H2,1H3,(H,25,29)(H,27,28)/t9-,12?,16?/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).