tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

C11H13Cl2N3O3 — CID 142478107

IUPACtert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C11H13Cl2N3O3/c1-11(2,3)19-10(17)16-4-5-18-6-7(12)14-9(13)15-8(6)16/h4-5H2,1-3H3
InChIKeyXJXSNNKIWWKUGX-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.92
Rot. Bonds

About tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (PubChem CID 142478107) has the molecular formula C11H13Cl2N3O3 and a molecular weight of 306.15 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
PubChem CID142478107
Molecular FormulaC11H13Cl2N3O3
Molecular Weight306.15 g/mol
Exact Mass305.03
IUPAC Nametert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C11H13Cl2N3O3/c1-11(2,3)19-10(17)16-4-5-18-6-7(12)14-9(13)15-8(6)16/h4-5H2,1-3H3
InChIKeyXJXSNNKIWWKUGX-UHFFFAOYSA-N
XLogP2.92
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 175489861
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
tert-butyl 2-chloro-4-phenylmethoxy-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 170555150
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
CID 178201145
CID 175896370
CID 175896370
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (CID 142478107) is tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(Cl)nc(Cl)nc21.
What is the InChIKey of tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The InChIKey is XJXSNNKIWWKUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O3/c1-11(2,3)19-10(17)16-4-5-18-6-7(12)14-9(13)15-8(6)16/h4-5H2,1-3H3.
What are the key properties of tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate has a molecular weight of 306.15 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 142478107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).