(2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol

C19H16ClIN2O2 — CID 170962021

IUPAC(2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol
SMILESOC[C@](OC1CC1)(c1ccccc1)c1nc(Cl)nc2ccc(I)cc12
InChIInChI=1S/C19H16ClIN2O2/c20-18-22-16-9-6-13(21)10-15(16)17(23-18)19(11-24,25-14-7-8-14)12-4-2-1-3-5-12/h1-6,9-10,14,24H,7-8,11H2/t19-/m0/s1
InChIKeyIOOQIRPSLNYSKB-IBGZPJMESA-N
MW466.71 g/mol
LogP4.30
Rot. Bonds5

About (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol

(2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol (PubChem CID 170962021) has the molecular formula C19H16ClIN2O2 and a molecular weight of 466.71 g/mol. Its IUPAC name is (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol
PubChem CID170962021
Molecular FormulaC19H16ClIN2O2
Molecular Weight466.71 g/mol
Exact Mass465.99
IUPAC Name(2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol
SMILESOC[C@](OC1CC1)(c1ccccc1)c1nc(Cl)nc2ccc(I)cc12
InChIInChI=1S/C19H16ClIN2O2/c20-18-22-16-9-6-13(21)10-15(16)17(23-18)19(11-24,25-14-7-8-14)12-4-2-1-3-5-12/h1-6,9-10,14,24H,7-8,11H2/t19-/m0/s1
InChIKeyIOOQIRPSLNYSKB-IBGZPJMESA-N
XLogP4.30
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol?
The IUPAC name of (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol (CID 170962021) is (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol.
What is the SMILES notation for (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol?
The canonical SMILES for (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol is OC[C@](OC1CC1)(c1ccccc1)c1nc(Cl)nc2ccc(I)cc12.
What is the InChIKey of (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol?
The InChIKey is IOOQIRPSLNYSKB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16ClIN2O2/c20-18-22-16-9-6-13(21)10-15(16)17(23-18)19(11-24,25-14-7-8-14)12-4-2-1-3-5-12/h1-6,9-10,14,24H,7-8,11H2/t19-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol?
(2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol has a molecular weight of 466.71 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-phenylethanol is sourced from PubChem (CID 170962021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).