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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Related Compounds

tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 141458979
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
CID 154441229
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916

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).