1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea

C27H30F2N6O2 — CID 139410457

About 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea

1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea (PubChem CID 139410457) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea
• PubChem CID: 139410457
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea
• SMILES: CNC(=O)NC1CCc2cc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)ccc2C1
• InChI: InChI=1S/C27H30F2N6O2/c1-15(2)35-8-9-37-25-21(28)12-18(13-23(25)35)24-22(29)14-31-26(34-24)32-19-6-4-17-11-20(33-27(36)30-3)7-5-16(17)10-19/h4,6,10,12-15,20H,5,7-9,11H2,1-3H3,(H2,30,33,36)(H,31,32,34)
• InChIKey: XQSIYZSACRDVKH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea?

The IUPAC name of 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea (CID 139410457) is 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea.

What is the SMILES notation for 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea?

The canonical SMILES for 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea is CNC(=O)NC1CCc2cc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)ccc2C1.

What is the InChIKey of 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea?

The InChIKey is XQSIYZSACRDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-15(2)35-8-9-37-25-21(28)12-18(13-23(25)35)24-22(29)14-31-26(34-24)32-19-6-4-17-11-20(33-27(36)30-3)7-5-16(17)10-19/h4,6,10,12-15,20H,5,7-9,11H2,1-3H3,(H2,30,33,36)(H,31,32,34).

What are the key properties of 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea?

1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea has a molecular weight of 508.57 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea is sourced from PubChem (CID 139410457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).