1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C18H19F3N6O4 — CID 89492801

About 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 89492801) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 89492801
• Molecular Formula: C18H19F3N6O4
• Molecular Weight: 440.38 g/mol
• Exact Mass: 440.14
• IUPAC Name: 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: N[C@@H]1CCN(C(=O)Cc2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)C1
• InChI: InChI=1S/C18H19F3N6O4/c19-18(20,21)31-13-4-2-1-3-12(13)24-17(30)26-16-23-8-10(15(29)25-16)7-14(28)27-6-5-11(22)9-27/h1-4,8,11H,5-7,9,22H2,(H3,23,24,25,26,29,30)/t11-/m1/s1
• InChIKey: YKTWCSXPVOCCKU-LLVKDONJSA-N
• XLogP: 1.41
• TPSA: 142.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.38
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 89492801) is 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is N[C@@H]1CCN(C(=O)Cc2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)C1.

What is the InChIKey of 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is YKTWCSXPVOCCKU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F3N6O4/c19-18(20,21)31-13-4-2-1-3-12(13)24-17(30)26-16-23-8-10(15(29)25-16)7-14(28)27-6-5-11(22)9-27/h1-4,8,11H,5-7,9,22H2,(H3,23,24,25,26,29,30)/t11-/m1/s1.

What are the key properties of 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 440.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 89492801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).