tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

C20H27ClN4O3 — CID 118578181

IUPACtert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(CCN)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C20H27ClN4O3/c1-20(2,3)28-19(27)24-11-8-13(9-12-24)25-16(7-10-22)23-15-6-4-5-14(21)17(15)18(25)26/h4-6,13H,7-12,22H2,1-3H3
InChIKeyXOLNFPLGEMWPRI-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (PubChem CID 118578181) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
PubChem CID118578181
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nametert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(CCN)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C20H27ClN4O3/c1-20(2,3)28-19(27)24-11-8-13(9-12-24)25-16(7-10-22)23-15-6-4-5-14(21)17(15)18(25)26/h4-6,13H,7-12,22H2,1-3H3
InChIKeyXOLNFPLGEMWPRI-UHFFFAOYSA-N
XLogP3.12
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-chloro-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
CID 118578140
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 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118578358
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 174224744
tert-butyl 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]piperidine-1-carboxylate
CID 69491693
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
5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
CID 118578236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (CID 118578181) is tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(CCN)nc3cccc(Cl)c3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The InChIKey is XOLNFPLGEMWPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-20(2,3)28-19(27)24-11-8-13(9-12-24)25-16(7-10-22)23-15-6-4-5-14(21)17(15)18(25)26/h4-6,13H,7-12,22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate has a molecular weight of 406.91 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118578181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).