N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

C18H16F5N5O2 — CID 139268352

About N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide

N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268352) has the molecular formula C18H16F5N5O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 139268352
• Molecular Formula: C18H16F5N5O2
• Molecular Weight: 429.35 g/mol
• Exact Mass: 429.12
• IUPAC Name: N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
• SMILES: C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1cc(F)c(C(F)(F)F)cc1F
• InChI: InChI=1S/C18H16F5N5O2/c1-8(9-5-12(20)10(6-11(9)19)18(21,22)23)26-17(30)13-7-14(29)28-16(27-13)15-24-3-2-4-25-15/h2-6,8,13,16,27H,7H2,1H3,(H,26,30)(H,28,29)/t8-,13?,16?/m1/s1
• InChIKey: HMJXFBOHDZIEDI-KPAJGQAJSA-N
• XLogP: 2.13
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

The IUPAC name of N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268352) is N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is C[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1cc(F)c(C(F)(F)F)cc1F.

What is the InChIKey of N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

The InChIKey is HMJXFBOHDZIEDI-KPAJGQAJSA-N. The full InChI is InChI=1S/C18H16F5N5O2/c1-8(9-5-12(20)10(6-11(9)19)18(21,22)23)26-17(30)13-7-14(29)28-16(27-13)15-24-3-2-4-25-15/h2-6,8,13,16,27H,7H2,1H3,(H,26,30)(H,28,29)/t8-,13?,16?/m1/s1.

What are the key properties of N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?

N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 429.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).