tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid

C21H24N4O4 — CID 57315198

IUPACtert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid
SMILESCc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NCCc3cccnc3)oc(=O)c12
InChIInChI=1S/C21H24N4O4/c1-13-16(25(20(27)28)21(2,3)4)8-7-15-17(13)18(26)29-19(24-15)23-11-9-14-6-5-10-22-12-14/h5-8,10,12H,9,11H2,1-4H3,(H,23,24)(H,27,28)
InChIKeyVPUIOKYMZLCKLZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid

tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid (PubChem CID 57315198) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid
PubChem CID57315198
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nametert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid
SMILESCc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NCCc3cccnc3)oc(=O)c12
InChIInChI=1S/C21H24N4O4/c1-13-16(25(20(27)28)21(2,3)4)8-7-15-17(13)18(26)29-19(24-15)23-11-9-14-6-5-10-22-12-14/h5-8,10,12H,9,11H2,1-4H3,(H,23,24)(H,27,28)
InChIKeyVPUIOKYMZLCKLZ-UHFFFAOYSA-N
XLogP3.83
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-pyridin-3-ylethyl)-1,3-benzoxazol-2-amine
CID 47184699
2-[[5,7-dimethyl-4-oxo-6-(pyridin-3-ylmethyl)-3,1-benzoxazin-2-yl]amino]-2-phenylacetic acid
CID 59754567
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
CID 115430903
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 15955116
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
2-methyl-4-(2-pyridin-3-ylethylamino)-1H-pyrimidin-6-one
CID 137015427
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580
3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 115220433

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid (CID 57315198) is tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid is Cc1c(N(C(=O)O)C(C)(C)C)ccc2nc(NCCc3cccnc3)oc(=O)c12.
What is the InChIKey of tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid?
The InChIKey is VPUIOKYMZLCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13-16(25(20(27)28)21(2,3)4)8-7-15-17(13)18(26)29-19(24-15)23-11-9-14-6-5-10-22-12-14/h5-8,10,12H,9,11H2,1-4H3,(H,23,24)(H,27,28).
What are the key properties of tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid?
tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid has a molecular weight of 396.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-methyl-4-oxo-2-(2-pyridin-3-ylethylamino)-3,1-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 57315198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).