tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate

C18H23ClN4O2 — CID 87757796

IUPACtert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate
SMILESCc1ccc2c(N(C(=O)OC(C)(C)C)C3CCNC3)nc(Cl)nc2c1
InChIInChI=1S/C18H23ClN4O2/c1-11-5-6-13-14(9-11)21-16(19)22-15(13)23(12-7-8-20-10-12)17(24)25-18(2,3)4/h5-6,9,12,20H,7-8,10H2,1-4H3
InChIKeyRYYWZQTWAYZHIG-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate

tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate (PubChem CID 87757796) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate
PubChem CID87757796
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Nametert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate
SMILESCc1ccc2c(N(C(=O)OC(C)(C)C)C3CCNC3)nc(Cl)nc2c1
InChIInChI=1S/C18H23ClN4O2/c1-11-5-6-13-14(9-11)21-16(19)22-15(13)23(12-7-8-20-10-12)17(24)25-18(2,3)4/h5-6,9,12,20H,7-8,10H2,1-4H3
InChIKeyRYYWZQTWAYZHIG-UHFFFAOYSA-N
XLogP3.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate (CID 87757796) is tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate is Cc1ccc2c(N(C(=O)OC(C)(C)C)C3CCNC3)nc(Cl)nc2c1.
What is the InChIKey of tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate?
The InChIKey is RYYWZQTWAYZHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-11-5-6-13-14(9-11)21-16(19)22-15(13)23(12-7-8-20-10-12)17(24)25-18(2,3)4/h5-6,9,12,20H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate?
tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate has a molecular weight of 362.86 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-7-methylquinazolin-4-yl)-N-pyrrolidin-3-ylcarbamate is sourced from PubChem (CID 87757796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).