2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine

C21H26N2O — CID 171522807

IUPAC2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
SMILESCc1cc(C2=NC(C)(C(C)(C)C)Oc3c(C)cccc32)cnc1C
InChIInChI=1S/C21H26N2O/c1-13-9-8-10-17-18(16-11-14(2)15(3)22-12-16)23-21(7,20(4,5)6)24-19(13)17/h8-12H,1-7H3
InChIKeyIVBXNIHYAZUSBH-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.00
Rot. Bonds1

About 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine

2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine (PubChem CID 171522807) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine.

Molecular Properties

Compound Name2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
PubChem CID171522807
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
SMILESCc1cc(C2=NC(C)(C(C)(C)C)Oc3c(C)cccc32)cnc1C
InChIInChI=1S/C21H26N2O/c1-13-9-8-10-17-18(16-11-14(2)15(3)22-12-16)23-21(7,20(4,5)6)24-19(13)17/h8-12H,1-7H3
InChIKeyIVBXNIHYAZUSBH-UHFFFAOYSA-N
XLogP5.00
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5,6-dimethyl-3-pyridinyl)spiro[1,3-benzoxazine-2,3'-oxetane]
CID 171522755
(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
CID 171619599
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
2,3-dimethyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 145031967
(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]
CID 178182289
4,4-difluoro-1-[5-(fluoromethyl)-6-methyl-3-pyridinyl]-3,3-dimethylisoquinoline
CID 138687855
1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4-fluoro-3,3,4-trimethylisoquinoline
CID 170389002
1-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-4,4-difluoro-3,3-dimethylisoquinoline
CID 135240101
6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline
CID 135152874
4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-7-methoxy-2,2,8-trimethyl-1,3-benzoxazine
CID 171619551
2,3-dimethyl-5-pyridin-3-ylpyridine
CID 122608541
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline
CID 90308725

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine?
The IUPAC name of 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine (CID 171522807) is 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine.
What is the SMILES notation for 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine?
The canonical SMILES for 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine is Cc1cc(C2=NC(C)(C(C)(C)C)Oc3c(C)cccc32)cnc1C.
What is the InChIKey of 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine?
The InChIKey is IVBXNIHYAZUSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-13-9-8-10-17-18(16-11-14(2)15(3)22-12-16)23-21(7,20(4,5)6)24-19(13)17/h8-12H,1-7H3.
What are the key properties of 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine?
2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine has a molecular weight of 322.45 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine is sourced from PubChem (CID 171522807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).