3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate

C13H17ClN2O5 — CID 171437681

IUPAC3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1ncnc(Cl)c1OC
InChIInChI=1S/C13H17ClN2O5/c1-13(2,3)21-12(18)7(11(17)20-5)8-9(19-4)10(14)16-6-15-8/h6-7H,1-5H3
InChIKeyOOQGSXZTJYSMHD-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.74
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate (PubChem CID 171437681) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate
PubChem CID171437681
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1ncnc(Cl)c1OC
InChIInChI=1S/C13H17ClN2O5/c1-13(2,3)21-12(18)7(11(17)20-5)8-9(19-4)10(14)16-6-15-8/h6-7H,1-5H3
InChIKeyOOQGSXZTJYSMHD-UHFFFAOYSA-N
XLogP1.74
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
CID 168931987
4,6-dichloro-5-methoxypyrimidine;ethane
CID 144589632
3-O-tert-butyl 1-O-methyl 2-(2-chloro-5-ethoxycarbonyl-3-fluoro-4-pyridinyl)propanedioate
CID 172607422
tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129071446
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
CID 87909351
4-O-tert-butyl 1-O-methyl (2S,3R)-2,3-bis(trimethylsilyl)butanedioate
CID 10640362
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
methyl 3-(4,6-dichloropyrimidin-5-yl)-2-methylpropanoate
CID 154663198
1-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106293481
tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
CID 53419948
ditert-butyl methyl methanetricarboxylate
CID 45278404

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate (CID 171437681) is 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1ncnc(Cl)c1OC.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate?
The InChIKey is OOQGSXZTJYSMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-13(2,3)21-12(18)7(11(17)20-5)8-9(19-4)10(14)16-6-15-8/h6-7H,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate has a molecular weight of 316.74 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate is sourced from PubChem (CID 171437681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).