2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline

C24H25F3N4O — CID 158055996

IUPAC2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline
SMILESCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(N)c(F)c4)ncc3F)cc21
InChIInChI=1S/C24H25F3N4O/c1-13(2)31-12-24(3,4)32-23-17(26)9-15(10-20(23)31)22-18(27)11-29-21(30-22)8-14-5-6-19(28)16(25)7-14/h5-7,9-11,13H,8,12,28H2,1-4H3
InChIKeyFKBFJTSIMLGPQF-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.12
Rot. Bonds4

About 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline

2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline (PubChem CID 158055996) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline
PubChem CID158055996
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline
SMILESCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(N)c(F)c4)ncc3F)cc21
InChIInChI=1S/C24H25F3N4O/c1-13(2)31-12-24(3,4)32-23-17(26)9-15(10-20(23)31)22-18(27)11-29-21(30-22)8-14-5-6-19(28)16(25)7-14/h5-7,9-11,13H,8,12,28H2,1-4H3
InChIKeyFKBFJTSIMLGPQF-UHFFFAOYSA-N
XLogP5.12
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline with MolForge

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Launch Full Analysis

Related Compounds

3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide
CID 162098644
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazine
CID 162030427
2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol
CID 161217108
2-[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenoxy]-N,N-dimethylethanamine
CID 159986913
4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide
CID 158736228
2,2,8-trifluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-3H-1,4-benzoxazine
CID 153174011
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 157466618
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
2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
CID 139409841
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine
CID 157084678
8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 158067299
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 148512144

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline?
The IUPAC name of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline (CID 158055996) is 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline.
What is the SMILES notation for 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline?
The canonical SMILES for 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline is CC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(N)c(F)c4)ncc3F)cc21.
What is the InChIKey of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline?
The InChIKey is FKBFJTSIMLGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-13(2)31-12-24(3,4)32-23-17(26)9-15(10-20(23)31)22-18(27)11-29-21(30-22)8-14-5-6-19(28)16(25)7-14/h5-7,9-11,13H,8,12,28H2,1-4H3.
What are the key properties of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline?
2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline has a molecular weight of 442.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline is sourced from PubChem (CID 158055996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).