tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate

C17H20ClN3O4 — CID 90159644

IUPACtert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c2n(oc1=O)CCCN2Cc1ccc(Cl)nc1
InChIInChI=1S/C17H20ClN3O4/c1-17(2,3)24-15(22)13-14-20(7-4-8-21(14)25-16(13)23)10-11-5-6-12(18)19-9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyVVWWBQSMMHKBJO-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate

tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate (PubChem CID 90159644) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate
PubChem CID90159644
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Nametert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c2n(oc1=O)CCCN2Cc1ccc(Cl)nc1
InChIInChI=1S/C17H20ClN3O4/c1-17(2,3)24-15(22)13-14-20(7-4-8-21(14)25-16(13)23)10-11-5-6-12(18)19-9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyVVWWBQSMMHKBJO-UHFFFAOYSA-N
XLogP2.86
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate (CID 90159644) is tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate is CC(C)(C)OC(=O)c1c2n(oc1=O)CCCN2Cc1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate?
The InChIKey is VVWWBQSMMHKBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-17(2,3)24-15(22)13-14-20(7-4-8-21(14)25-16(13)23)10-11-5-6-12(18)19-9-11/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate?
tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 90159644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).