3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one

C15H16I2N2O2 — CID 19368214

IUPAC3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one
SMILESCCCOc1nc2c(I)cc(I)cc2c(=O)n1CC1CC1
InChIInChI=1S/C15H16I2N2O2/c1-2-5-21-15-18-13-11(6-10(16)7-12(13)17)14(20)19(15)8-9-3-4-9/h6-7,9H,2-5,8H2,1H3
InChIKeyHGZBBCFVMOJJCC-UHFFFAOYSA-N
MW510.11 g/mol
LogP3.80
Rot. Bonds5

About 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one

3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one (PubChem CID 19368214) has the molecular formula C15H16I2N2O2 and a molecular weight of 510.11 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one
PubChem CID19368214
Molecular FormulaC15H16I2N2O2
Molecular Weight510.11 g/mol
Exact Mass509.93
IUPAC Name3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one
SMILESCCCOc1nc2c(I)cc(I)cc2c(=O)n1CC1CC1
InChIInChI=1S/C15H16I2N2O2/c1-2-5-21-15-18-13-11(6-10(16)7-12(13)17)14(20)19(15)8-9-3-4-9/h6-7,9H,2-5,8H2,1H3
InChIKeyHGZBBCFVMOJJCC-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.11
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one (CID 19368214) is 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one is CCCOc1nc2c(I)cc(I)cc2c(=O)n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one?
The InChIKey is HGZBBCFVMOJJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16I2N2O2/c1-2-5-21-15-18-13-11(6-10(16)7-12(13)17)14(20)19(15)8-9-3-4-9/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one?
3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one has a molecular weight of 510.11 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-6,8-diiodo-2-propoxyquinazolin-4-one is sourced from PubChem (CID 19368214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).