N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

C20H15F4N5O3 — CID 137126116

About N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 137126116) has the molecular formula C20H15F4N5O3 and a molecular weight of 449.36 g/mol. Its IUPAC name is N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• PubChem CID: 137126116
• Molecular Formula: C20H15F4N5O3
• Molecular Weight: 449.36 g/mol
• Exact Mass: 449.11
• IUPAC Name: N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• SMILES: O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ncccn2)n1
• InChI: InChI=1S/C20H15F4N5O3/c21-12-8-11(4-5-14(12)32-20(22,23)24)16(10-2-3-10)29-19(31)13-9-15(30)28-18(27-13)17-25-6-1-7-26-17/h1,4-10,16H,2-3H2,(H,29,31)(H,27,28,30)
• InChIKey: YHERQPFBLRDEJS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 137126116) is N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)C1CC1)c1cc(=O)[nH]c(-c2ncccn2)n1.

What is the InChIKey of N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The InChIKey is YHERQPFBLRDEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3/c21-12-8-11(4-5-14(12)32-20(22,23)24)16(10-2-3-10)29-19(31)13-9-15(30)28-18(27-13)17-25-6-1-7-26-17/h1,4-10,16H,2-3H2,(H,29,31)(H,27,28,30).

What are the key properties of N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).