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

C19H19F4N5O2 — CID 139268195

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268195) has the molecular formula C19H19F4N5O2 and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 139268195
• Molecular Formula: C19H19F4N5O2
• Molecular Weight: 425.39 g/mol
• Exact Mass: 425.15
• IUPAC Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
• SMILES: CC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C19H19F4N5O2/c1-2-13(10-4-5-11(12(20)8-10)19(21,22)23)27-18(30)14-9-15(29)28-17(26-14)16-24-6-3-7-25-16/h3-8,13-14,17,26H,2,9H2,1H3,(H,27,30)(H,28,29)/t13-,14?,17?/m1/s1
• InChIKey: KVLIHLNTKQYIRK-TUBUQKNSSA-N
• XLogP: 2.38
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.39
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268195) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

The InChIKey is KVLIHLNTKQYIRK-TUBUQKNSSA-N. The full InChI is InChI=1S/C19H19F4N5O2/c1-2-13(10-4-5-11(12(20)8-10)19(21,22)23)27-18(30)14-9-15(29)28-17(26-14)16-24-6-3-7-25-16/h3-8,13-14,17,26H,2,9H2,1H3,(H,27,30)(H,28,29)/t13-,14?,17?/m1/s1.

What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).