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

C20H28ClN5O3 — CID 118572146

IUPACtert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCCC(N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClN5O3/c1-5-14(22)17-23-15-8-6-7-13(21)16(15)18(27)26(17)25-11-9-24(10-12-25)19(28)29-20(2,3)4/h6-8,14H,5,9-12,22H2,1-4H3
InChIKeyNLJAYFITHRGUEL-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.65
Rot. Bonds3

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

tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 118572146) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
PubChem CID118572146
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Nametert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCCC(N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClN5O3/c1-5-14(22)17-23-15-8-6-7-13(21)16(15)18(27)26(17)25-11-9-24(10-12-25)19(28)29-20(2,3)4/h6-8,14H,5,9-12,22H2,1-4H3
InChIKeyNLJAYFITHRGUEL-UHFFFAOYSA-N
XLogP2.65
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572345
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
CID 118572548
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 118572384
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
2-[(1S)-1-aminopropyl]-5-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575431
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-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 118572146) is tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is CCC(N)c1nc2cccc(Cl)c2c(=O)n1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The InChIKey is NLJAYFITHRGUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3/c1-5-14(22)17-23-15-8-6-7-13(21)16(15)18(27)26(17)25-11-9-24(10-12-25)19(28)29-20(2,3)4/h6-8,14H,5,9-12,22H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118572146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).