(2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C22H18ClF3N6O4 — CID 89497250

About (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

(2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 89497250) has the molecular formula C22H18ClF3N6O4 and a molecular weight of 522.87 g/mol. Its IUPAC name is (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
• PubChem CID: 89497250
• Molecular Formula: C22H18ClF3N6O4
• Molecular Weight: 522.87 g/mol
• Exact Mass: 522.10
• IUPAC Name: (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
• SMILES: O=C(NC1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cn2)CC1)Oc1cnc(=O)[nH]c1
• InChI: InChI=1S/C22H18ClF3N6O4/c23-12-1-4-17(16(7-12)22(24,25)26)31-14-3-2-13(27-9-14)8-28-18(33)21(5-6-21)32-20(35)36-15-10-29-19(34)30-11-15/h1-4,7,9-11,31H,5-6,8H2,(H,28,33)(H,32,35)(H,29,30,34)
• InChIKey: DCPBVKDLFMHDHW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The IUPAC name of (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 89497250) is (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

What is the SMILES notation for (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The canonical SMILES for (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is O=C(NC1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cn2)CC1)Oc1cnc(=O)[nH]c1.

What is the InChIKey of (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The InChIKey is DCPBVKDLFMHDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O4/c23-12-1-4-17(16(7-12)22(24,25)26)31-14-3-2-13(27-9-14)8-28-18(33)21(5-6-21)32-20(35)36-15-10-29-19(34)30-11-15/h1-4,7,9-11,31H,5-6,8H2,(H,28,33)(H,32,35)(H,29,30,34).

What are the key properties of (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

(2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 522.87 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 89497250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).