2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide

C29H35F2N5O3S — CID 161400670

About 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide

2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide (PubChem CID 161400670) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide
• PubChem CID: 161400670
• Molecular Formula: C29H35F2N5O3S
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.24
• IUPAC Name: 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide
• SMILES: CCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CN5CCCCS5(=O)=O)cn4)ncc3F)cc21
• InChI: InChI=1S/C29H35F2N5O3S/c1-5-19(2)36-18-29(3,4)39-28-23(30)12-21(13-25(28)36)27-24(31)16-33-26(34-27)14-22-9-8-20(15-32-22)17-35-10-6-7-11-40(35,37)38/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18H2,1-4H3
• InChIKey: VUERWVGYLYTNDG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 88.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide?

The IUPAC name of 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide (CID 161400670) is 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide.

What is the SMILES notation for 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide?

The canonical SMILES for 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide is CCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CN5CCCCS5(=O)=O)cn4)ncc3F)cc21.

What is the InChIKey of 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide?

The InChIKey is VUERWVGYLYTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3S/c1-5-19(2)36-18-29(3,4)39-28-23(30)12-21(13-25(28)36)27-24(31)16-33-26(34-27)14-22-9-8-20(15-32-22)17-35-10-6-7-11-40(35,37)38/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18H2,1-4H3.

What are the key properties of 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide?

2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide has a molecular weight of 571.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 161400670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).