tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate

C16H21ClN4O2 — CID 86691423

IUPACtert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
SMILESCc1ccc2nc(Cl)nc(NCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H21ClN4O2/c1-10-5-6-12-11(9-10)13(21-14(17)20-12)18-7-8-19-15(22)23-16(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,19,22)(H,18,20,21)
InChIKeyWEYLVMRCRQDSSQ-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate (PubChem CID 86691423) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
PubChem CID86691423
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Nametert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate
SMILESCc1ccc2nc(Cl)nc(NCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H21ClN4O2/c1-10-5-6-12-11(9-10)13(21-14(17)20-12)18-7-8-19-15(22)23-16(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,19,22)(H,18,20,21)
InChIKeyWEYLVMRCRQDSSQ-UHFFFAOYSA-N
XLogP3.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate (CID 86691423) is tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate is Cc1ccc2nc(Cl)nc(NCCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate?
The InChIKey is WEYLVMRCRQDSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-10-5-6-12-11(9-10)13(21-14(17)20-12)18-7-8-19-15(22)23-16(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate has a molecular weight of 336.82 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-6-methylquinazolin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 86691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).