7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C25H26ClF3N6O2 — CID 118372980

About 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118372980) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 118372980
• Molecular Formula: C25H26ClF3N6O2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.18
• IUPAC Name: 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: COc1cc(N2CCC(Nc3ncc4c(n3)N(C)C(c3cc(Cl)ccc3C(F)(F)F)CO4)CC2)ccn1
• InChI: InChI=1S/C25H26ClF3N6O2/c1-34-20(18-11-15(26)3-4-19(18)25(27,28)29)14-37-21-13-31-24(33-23(21)34)32-16-6-9-35(10-7-16)17-5-8-30-22(12-17)36-2/h3-5,8,11-13,16,20H,6-7,9-10,14H2,1-2H3,(H,31,32,33)
• InChIKey: FIBBXCRQELTECN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118372980) is 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

What is the SMILES notation for 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The canonical SMILES for 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(N2CCC(Nc3ncc4c(n3)N(C)C(c3cc(Cl)ccc3C(F)(F)F)CO4)CC2)ccn1.

What is the InChIKey of 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The InChIKey is FIBBXCRQELTECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c1-34-20(18-11-15(26)3-4-19(18)25(27,28)29)14-37-21-13-31-24(33-23(21)34)32-16-6-9-35(10-7-16)17-5-8-30-22(12-17)36-2/h3-5,8,11-13,16,20H,6-7,9-10,14H2,1-2H3,(H,31,32,33).

What are the key properties of 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 534.97 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118372980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).