tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate

C19H25ClN4O3 — CID 154441395

IUPACtert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1C1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25ClN4O3/c1-10(21)16-23-14-7-5-6-13(20)15(14)17(25)24(16)12-8-11(9-12)22-18(26)27-19(2,3)4/h5-7,10-12H,8-9,21H2,1-4H3,(H,22,26)/t10-,11?,12?/m0/s1
InChIKeyCUFQIVFAAWXEMQ-UNXYVOJBSA-N
MW392.89 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate

tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate (PubChem CID 154441395) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
PubChem CID154441395
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Nametert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1C1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25ClN4O3/c1-10(21)16-23-14-7-5-6-13(20)15(14)17(25)24(16)12-8-11(9-12)22-18(26)27-19(2,3)4/h5-7,10-12H,8-9,21H2,1-4H3,(H,22,26)/t10-,11?,12?/m0/s1
InChIKeyCUFQIVFAAWXEMQ-UNXYVOJBSA-N
XLogP3.30
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
CID 118572366
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
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-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 141458979
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate (CID 154441395) is tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1C1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate?
The InChIKey is CUFQIVFAAWXEMQ-UNXYVOJBSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-10(21)16-23-14-7-5-6-13(20)15(14)17(25)24(16)12-8-11(9-12)22-18(26)27-19(2,3)4/h5-7,10-12H,8-9,21H2,1-4H3,(H,22,26)/t10-,11?,12?/m0/s1.
What are the key properties of tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate?
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate has a molecular weight of 392.89 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate is sourced from PubChem (CID 154441395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).