tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate

C23H34ClN5O4 — CID 130454633

IUPACtert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCCCCl
InChIInChI=1S/C23H34ClN5O4/c1-23(2,3)33-22(30)29-11-9-28(10-12-29)20-16-14-18(31-6)19(32-13-7-8-24)15-17(16)25-21(26-20)27(4)5/h14-15H,7-13H2,1-6H3
InChIKeyUTTGEGPCAWNPEI-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 130454633) has the molecular formula C23H34ClN5O4 and a molecular weight of 480.01 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID130454633
Molecular FormulaC23H34ClN5O4
Molecular Weight480.01 g/mol
Exact Mass479.23
IUPAC Nametert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCCCCl
InChIInChI=1S/C23H34ClN5O4/c1-23(2,3)33-22(30)29-11-9-28(10-12-29)20-16-14-18(31-6)19(32-13-7-8-24)15-17(16)25-21(26-20)27(4)5/h14-15H,7-13H2,1-6H3
InChIKeyUTTGEGPCAWNPEI-UHFFFAOYSA-N
XLogP3.77
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 130454370
[4-[2-(dimethylamino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 146610097
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 53252484
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(6,7-dimethoxy-4-piperazin-2-ylquinazolin-2-yl)piperazine-1-carboxylate
CID 22120350
tert-butyl 4-[7-(difluoromethoxy)-6-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 178126716
tert-butyl 3-[4-amino-6-(2-methoxyethoxy)-2-methylquinazolin-7-yl]oxyazetidine-1-carboxylate
CID 170147023
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate (CID 130454633) is tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate is COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCCCCl.
What is the InChIKey of tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is UTTGEGPCAWNPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN5O4/c1-23(2,3)33-22(30)29-11-9-28(10-12-29)20-16-14-18(31-6)19(32-13-7-8-24)15-17(16)25-21(26-20)27(4)5/h14-15H,7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(3-chloropropoxy)-2-(dimethylamino)-6-methoxyquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130454633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).