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

C21H22F2N6O — CID 162478363

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

N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 162478363) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 162478363
• Molecular Formula: C21H22F2N6O
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.18
• IUPAC Name: N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN)cn4)ncc3F)cc21
• InChI: InChI=1S/C21H22F2N6O/c1-12(2)29-5-6-30-20-15(22)7-14(8-17(20)29)19-16(23)11-26-21(28-19)27-18-4-3-13(9-24)10-25-18/h3-4,7-8,10-12H,5-6,9,24H2,1-2H3,(H,25,26,27,28)
• InChIKey: JQRVYACIOBUKPQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 162478363) is N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CN)cn4)ncc3F)cc21.

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

The InChIKey is JQRVYACIOBUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-12(2)29-5-6-30-20-15(22)7-14(8-17(20)29)19-16(23)11-26-21(28-19)27-18-4-3-13(9-24)10-25-18/h3-4,7-8,10-12H,5-6,9,24H2,1-2H3,(H,25,26,27,28).

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

N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 412.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 162478363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).