2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide

C19H20F4N4O4 — CID 162543213

About 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 162543213) has the molecular formula C19H20F4N4O4 and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 162543213
• Molecular Formula: C19H20F4N4O4
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: CN(CC1CC1)c1nc(C(=O)N[C@H](CO)c2ccc(OC(F)(F)F)c(F)c2)cc(=O)[nH]1
• InChI: InChI=1S/C19H20F4N4O4/c1-27(8-10-2-3-10)18-25-13(7-16(29)26-18)17(30)24-14(9-28)11-4-5-15(12(20)6-11)31-19(21,22)23/h4-7,10,14,28H,2-3,8-9H2,1H3,(H,24,30)(H,25,26,29)/t14-/m1/s1
• InChIKey: VUPPUOSHMCLALD-CQSZACIVSA-N
• XLogP: 2.12
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 162543213) is 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide is CN(CC1CC1)c1nc(C(=O)N[C@H](CO)c2ccc(OC(F)(F)F)c(F)c2)cc(=O)[nH]1.

What is the InChIKey of 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is VUPPUOSHMCLALD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20F4N4O4/c1-27(8-10-2-3-10)18-25-13(7-16(29)26-18)17(30)24-14(9-28)11-4-5-15(12(20)6-11)31-19(21,22)23/h4-7,10,14,28H,2-3,8-9H2,1H3,(H,24,30)(H,25,26,29)/t14-/m1/s1.

What are the key properties of 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 162543213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).