tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C17H18BrClN4O3 — CID 59174329

IUPACtert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(Nc3nc(Cl)ncc3Br)cc21
InChIInChI=1S/C17H18BrClN4O3/c1-17(2,3)26-16(24)23-6-7-25-13-5-4-10(8-12(13)23)21-14-11(18)9-20-15(19)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyJJFPNNBPVUVGFV-UHFFFAOYSA-N
MW441.71 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 59174329) has the molecular formula C17H18BrClN4O3 and a molecular weight of 441.71 g/mol. Its IUPAC name is tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID59174329
Molecular FormulaC17H18BrClN4O3
Molecular Weight441.71 g/mol
Exact Mass440.03
IUPAC Nametert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(Nc3nc(Cl)ncc3Br)cc21
InChIInChI=1S/C17H18BrClN4O3/c1-17(2,3)26-16(24)23-6-7-25-13-5-4-10(8-12(13)23)21-14-11(18)9-20-15(19)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyJJFPNNBPVUVGFV-UHFFFAOYSA-N
XLogP4.77
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride
CID 159882021
tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;methane;6-methoxypyridin-3-amine;prop-2-enoyl chloride
CID 158215932
tert-butyl 6-[[5-amino-2-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 67094212
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl N-[4-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 176896850
5-bromo-2-chloro-N-(3,4-dichlorophenyl)pyrimidin-4-amine
CID 79076161
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197850
tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156853220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 59174329) is tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2ccc(Nc3nc(Cl)ncc3Br)cc21.
What is the InChIKey of tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is JJFPNNBPVUVGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O3/c1-17(2,3)26-16(24)23-6-7-25-13-5-4-10(8-12(13)23)21-14-11(18)9-20-15(19)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 441.71 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 59174329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).