tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate

C16H20ClN3O3 — CID 123348346

IUPACtert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1C
InChIInChI=1S/C16H20ClN3O3/c1-9(18-15(22)23-16(2,3)4)13-19-11-8-6-7-10(17)12(11)14(21)20(13)5/h6-9H,1-5H3,(H,18,22)
InChIKeyQHXBNEAWLDPSFK-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate

tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate (PubChem CID 123348346) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
PubChem CID123348346
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Nametert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1C
InChIInChI=1S/C16H20ClN3O3/c1-9(18-15(22)23-16(2,3)4)13-19-11-8-6-7-10(17)12(11)14(21)20(13)5/h6-9H,1-5H3,(H,18,22)
InChIKeyQHXBNEAWLDPSFK-UHFFFAOYSA-N
XLogP3.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate (CID 123348346) is tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1C.
What is the InChIKey of tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate?
The InChIKey is QHXBNEAWLDPSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-9(18-15(22)23-16(2,3)4)13-19-11-8-6-7-10(17)12(11)14(21)20(13)5/h6-9H,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate?
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate has a molecular weight of 337.81 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 123348346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).