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

C20H21F4N5O3 — CID 139268005

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268005) has the molecular formula C20H21F4N5O3 and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 139268005
• Molecular Formula: C20H21F4N5O3
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C20H21F4N5O3/c1-10(2)16(11-4-5-14(12(21)8-11)32-20(22,23)24)29-19(31)13-9-15(30)28-18(27-13)17-25-6-3-7-26-17/h3-8,10,13,16,18,27H,9H2,1-2H3,(H,28,30)(H,29,31)/t13?,16-,18?/m1/s1
• InChIKey: YEEICRAFADCSGN-CRPOECCBSA-N
• XLogP: 2.50
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268005) is N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

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

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

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

The InChIKey is YEEICRAFADCSGN-CRPOECCBSA-N. The full InChI is InChI=1S/C20H21F4N5O3/c1-10(2)16(11-4-5-14(12(21)8-11)32-20(22,23)24)29-19(31)13-9-15(30)28-18(27-13)17-25-6-3-7-26-17/h3-8,10,13,16,18,27H,9H2,1-2H3,(H,28,30)(H,29,31)/t13?,16-,18?/m1/s1.

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 455.41 g/mol, XLogP of 2.50, 6 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-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).