6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one

C40H43I3N6O6 — CID 158512430

IUPAC6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one
SMILESC=CCOc1nc2ccc(I)cc2c(=O)n1CCC.C=CCn1c(OCCC)nc2ccc(I)cc2c1=O.CCCOc1nc2ccc(I)cc2c(=O)n1C
InChIInChI=1S/2C14H15IN2O2.C12H13IN2O2/c2*1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2;1-3-6-17-12-14-10-5-4-8(13)7-9(10)11(16)15(12)2/h4-6,9H,2-3,7-8H2,1H3;3,5-6,9H,1,4,7-8H2,2H3;4-5,7H,3,6H2,1-2H3
InChIKeyHLFLCJTZXQJYQI-UHFFFAOYSA-N
MW1084.53 g/mol
LogP8.28
Rot. Bonds13

About 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one

6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one (PubChem CID 158512430) has the molecular formula C40H43I3N6O6 and a molecular weight of 1084.53 g/mol. Its IUPAC name is 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one
PubChem CID158512430
Molecular FormulaC40H43I3N6O6
Molecular Weight1084.53 g/mol
Exact Mass1084.04
IUPAC Name6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one
SMILESC=CCOc1nc2ccc(I)cc2c(=O)n1CCC.C=CCn1c(OCCC)nc2ccc(I)cc2c1=O.CCCOc1nc2ccc(I)cc2c(=O)n1C
InChIInChI=1S/2C14H15IN2O2.C12H13IN2O2/c2*1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2;1-3-6-17-12-14-10-5-4-8(13)7-9(10)11(16)15(12)2/h4-6,9H,2-3,7-8H2,1H3;3,5-6,9H,1,4,7-8H2,2H3;4-5,7H,3,6H2,1-2H3
InChIKeyHLFLCJTZXQJYQI-UHFFFAOYSA-N
XLogP8.28
TPSA132.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.53
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one with MolForge

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Related Compounds

6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one
CID 54037001
6-chloro-3-(2-methylpropyl)-2-propoxyquinazolin-4-one
CID 18473306
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;6-iodo-2-propoxy-3-propylquinazolin-4-one
CID 66608626
N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one
CID 135431748
6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one
CID 15510330
6-bromo-2-[(1-methylcyclopropyl)methoxy]-3-propylquinazolin-4-one
CID 18434025
3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one
CID 19368214
3-ethyl-2-[(Z)-2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 92919296
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894
1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
CID 664016
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7358885
2-ethyl-3-(2-fluorophenyl)-6-iodoquinazolin-4-one
CID 1290191

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one?
The IUPAC name of 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one (CID 158512430) is 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one.
What is the SMILES notation for 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one?
The canonical SMILES for 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one is C=CCOc1nc2ccc(I)cc2c(=O)n1CCC.C=CCn1c(OCCC)nc2ccc(I)cc2c1=O.CCCOc1nc2ccc(I)cc2c(=O)n1C.
What is the InChIKey of 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one?
The InChIKey is HLFLCJTZXQJYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15IN2O2.C12H13IN2O2/c2*1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2;1-3-6-17-12-14-10-5-4-8(13)7-9(10)11(16)15(12)2/h4-6,9H,2-3,7-8H2,1H3;3,5-6,9H,1,4,7-8H2,2H3;4-5,7H,3,6H2,1-2H3.
What are the key properties of 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one?
6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one has a molecular weight of 1084.53 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-methyl-2-propoxyquinazolin-4-one;6-iodo-2-prop-2-enoxy-3-propylquinazolin-4-one;6-iodo-3-prop-2-enyl-2-propoxyquinazolin-4-one is sourced from PubChem (CID 158512430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).