4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline

C16H20ClN3O2 — CID 87631738

IUPAC4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline
SMILES[2H]C([2H])([2H])Oc1cc2c(Cl)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C16H20ClN3O2/c1-21-14-9-12-13(18-11-19-16(12)17)10-15(14)22-8-4-7-20-5-2-3-6-20/h9-11H,2-8H2,1H3/i1D3
InChIKeyDMBUDLCZXCWIMF-FIBGUPNXSA-N
MW324.83 g/mol
LogP3.16
Rot. Bonds7

About 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline

4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline (PubChem CID 87631738) has the molecular formula C16H20ClN3O2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline.

Molecular Properties

Compound Name4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline
PubChem CID87631738
Molecular FormulaC16H20ClN3O2
Molecular Weight324.83 g/mol
Exact Mass324.14
IUPAC Name4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline
SMILES[2H]C([2H])([2H])Oc1cc2c(Cl)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C16H20ClN3O2/c1-21-14-9-12-13(18-11-19-16(12)17)10-15(14)22-8-4-7-20-5-2-3-6-20/h9-11H,2-8H2,1H3/i1D3
InChIKeyDMBUDLCZXCWIMF-FIBGUPNXSA-N
XLogP3.16
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227
4-chloro-7-[2-[4-(1-fluoroethyl)piperazin-1-yl]ethoxy]-6-methoxyquinazoline
CID 91578085
N-(4-chloro-3-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 169437574
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
7-(2-bromoethoxy)-4-chloro-6-methoxyquinazoline
CID 86761073
4-chloro-7-(3-cyclohexylpropoxy)-6-methoxyquinazoline
CID 10980561
7-methoxy-4-(1H-pyrazol-4-yloxy)-6-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 154458074
4-(2,3-dihydroindol-1-yloxy)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 91423965

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline?
The IUPAC name of 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline (CID 87631738) is 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline.
What is the SMILES notation for 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline?
The canonical SMILES for 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline is [2H]C([2H])([2H])Oc1cc2c(Cl)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline?
The InChIKey is DMBUDLCZXCWIMF-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-21-14-9-12-13(18-11-19-16(12)17)10-15(14)22-8-4-7-20-5-2-3-6-20/h9-11H,2-8H2,1H3/i1D3.
What are the key properties of 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline?
4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline has a molecular weight of 324.83 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline is sourced from PubChem (CID 87631738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).