tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate

C21H21ClN4O3 — CID 144566834

IUPACtert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate
SMILESC/C(=N/C(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H21ClN4O3/c1-13(23-20(28)29-21(2,3)4)18-24-16-12-8-11-15(22)17(16)19(27)26(18)25-14-9-6-5-7-10-14/h5-12,25H,1-4H3/b23-13-
InChIKeyLDDKSPQTCUQOBP-QRVIBDJDSA-N
MW412.88 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate

tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate (PubChem CID 144566834) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate
PubChem CID144566834
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Nametert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate
SMILESC/C(=N/C(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H21ClN4O3/c1-13(23-20(28)29-21(2,3)4)18-24-16-12-8-11-15(22)17(16)19(27)26(18)25-14-9-6-5-7-10-14/h5-12,25H,1-4H3/b23-13-
InChIKeyLDDKSPQTCUQOBP-QRVIBDJDSA-N
XLogP4.67
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 141458979
tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate
CID 151923051
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
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 (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate (CID 144566834) is tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate is C/C(=N/C(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate?
The InChIKey is LDDKSPQTCUQOBP-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13(23-20(28)29-21(2,3)4)18-24-16-12-8-11-15(22)17(16)19(27)26(18)25-14-9-6-5-7-10-14/h5-12,25H,1-4H3/b23-13-.
What are the key properties of tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate?
tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate has a molecular weight of 412.88 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate is sourced from PubChem (CID 144566834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).