1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea

C20H16ClF3N6O2 — CID 162675733

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea (PubChem CID 162675733) has the molecular formula C20H16ClF3N6O2 and a molecular weight of 464.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea
• PubChem CID: 162675733
• Molecular Formula: C20H16ClF3N6O2
• Molecular Weight: 464.84 g/mol
• Exact Mass: 464.10
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea
• SMILES: O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H16ClF3N6O2/c21-15-6-5-13(9-14(15)20(22,23)24)30-19(31)29-12-3-1-11(2-4-12)28-18-16-17(26-10-27-18)25-7-8-32-16/h1-6,9-10H,7-8H2,(H2,29,30,31)(H2,25,26,27,28)
• InChIKey: NUKKUYVUGIEVRS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.84
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea (CID 162675733) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea is O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea?

The InChIKey is NUKKUYVUGIEVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O2/c21-15-6-5-13(9-14(15)20(22,23)24)30-19(31)29-12-3-1-11(2-4-12)28-18-16-17(26-10-27-18)25-7-8-32-16/h1-6,9-10H,7-8H2,(H2,29,30,31)(H2,25,26,27,28).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea has a molecular weight of 464.84 g/mol, XLogP of 5.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-ylamino)phenyl]urea is sourced from PubChem (CID 162675733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).