2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

C19H21F3N4O4 — CID 137045789

About 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137045789) has the molecular formula C19H21F3N4O4 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 137045789
• Molecular Formula: C19H21F3N4O4
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.15
• IUPAC Name: 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: COC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)C2CC2)n1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C19H21F3N4O4/c1-26(12-5-6-12)18-24-14(9-16(27)25-18)17(28)23-15(10-29-2)11-3-7-13(8-4-11)30-19(20,21)22/h3-4,7-9,12,15H,5-6,10H2,1-2H3,(H,23,28)(H,24,25,27)/t15-/m1/s1
• InChIKey: XPIQFFHNBZLSET-OAHLLOKOSA-N
• XLogP: 2.38
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.40
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137045789) is 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)C2CC2)n1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is XPIQFFHNBZLSET-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21F3N4O4/c1-26(12-5-6-12)18-24-14(9-16(27)25-18)17(28)23-15(10-29-2)11-3-7-13(8-4-11)30-19(20,21)22/h3-4,7-9,12,15H,5-6,10H2,1-2H3,(H,23,28)(H,24,25,27)/t15-/m1/s1.

What are the key properties of 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?

2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).