5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

C21H22F2N4O — CID 169257431

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (PubChem CID 169257431) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
• PubChem CID: 169257431
• Molecular Formula: C21H22F2N4O
• Molecular Weight: 384.43 g/mol
• Exact Mass: 384.18
• IUPAC Name: 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
• SMILES: C=C/C=C(\C=C)Nc1ncc(F)c(-c2cc(F)c3c(c2)N(C(C)C)CCO3)n1
• InChI: InChI=1S/C21H22F2N4O/c1-5-7-15(6-2)25-21-24-12-17(23)19(26-21)14-10-16(22)20-18(11-14)27(13(3)4)8-9-28-20/h5-7,10-13H,1-2,8-9H2,3-4H3,(H,24,25,26)/b15-7+
• InChIKey: FCBYILQXUMKGNN-VIZOYTHASA-N
• XLogP: 4.70
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.43
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (CID 169257431) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is C=C/C=C(\C=C)Nc1ncc(F)c(-c2cc(F)c3c(c2)N(C(C)C)CCO3)n1.

What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?

The InChIKey is FCBYILQXUMKGNN-VIZOYTHASA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-5-7-15(6-2)25-21-24-12-17(23)19(26-21)14-10-16(22)20-18(11-14)27(13(3)4)8-9-28-20/h5-7,10-13H,1-2,8-9H2,3-4H3,(H,24,25,26)/b15-7+.

What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine has a molecular weight of 384.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 169257431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).