2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline

C24H22ClF2IN2O3 — CID 170961783

IUPAC2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
SMILESFc1cc(F)cc(C(COC2CCCCO2)(OC2CC2)c2nc(Cl)nc3ccc(I)cc23)c1
InChIInChI=1S/C24H22ClF2IN2O3/c25-23-29-20-7-4-17(28)12-19(20)22(30-23)24(33-18-5-6-18,13-32-21-3-1-2-8-31-21)14-9-15(26)11-16(27)10-14/h4,7,9-12,18,21H,1-3,5-6,8,13H2
InChIKeyHSRBTJCYBFZZCC-UHFFFAOYSA-N
MW586.80 g/mol
LogP6.13
Rot. Bonds7

About 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline

2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline (PubChem CID 170961783) has the molecular formula C24H22ClF2IN2O3 and a molecular weight of 586.80 g/mol. Its IUPAC name is 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline.

Molecular Properties

Compound Name2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
PubChem CID170961783
Molecular FormulaC24H22ClF2IN2O3
Molecular Weight586.80 g/mol
Exact Mass586.03
IUPAC Name2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
SMILESFc1cc(F)cc(C(COC2CCCCO2)(OC2CC2)c2nc(Cl)nc3ccc(I)cc23)c1
InChIInChI=1S/C24H22ClF2IN2O3/c25-23-29-20-7-4-17(28)12-19(20)22(30-23)24(33-18-5-6-18,13-32-21-3-1-2-8-31-21)14-9-15(26)11-16(27)10-14/h4,7,9-12,18,21H,1-3,5-6,8,13H2
InChIKeyHSRBTJCYBFZZCC-UHFFFAOYSA-N
XLogP6.13
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
CID 170961686
tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 170961717
Methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(2-fluorophenyl)acetate
CID 170961725
2-Chloro-6-iodo-4-[2-(oxan-2-yloxy)-1-phenyl-1-[4-(trifluoromethyl)phenoxy]ethyl]quinazoline
CID 170961757
2-Chloro-4-[1-cyclopropyloxy-1-(2-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
CID 170961823
2-Chloro-4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline
CID 170961834
Methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3-fluorophenyl)acetate
CID 170961971
tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 170961992
tert-butyl N-[1-[1-[4-[1-cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 170962040
Methyl 2-(2-chloro-6-iodoquinazolin-4-yl)-2-cyclopropyloxy-2-(3,5-difluorophenyl)acetate
CID 170962041
[1-[1-[4-[1-Cyclopropyloxy-1-(4-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 174206010
(2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 174207724

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
The IUPAC name of 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline (CID 170961783) is 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline.
What is the SMILES notation for 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
The canonical SMILES for 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline is Fc1cc(F)cc(C(COC2CCCCO2)(OC2CC2)c2nc(Cl)nc3ccc(I)cc23)c1.
What is the InChIKey of 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
The InChIKey is HSRBTJCYBFZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2IN2O3/c25-23-29-20-7-4-17(28)12-19(20)22(30-23)24(33-18-5-6-18,13-32-21-3-1-2-8-31-21)14-9-15(26)11-16(27)10-14/h4,7,9-12,18,21H,1-3,5-6,8,13H2.
What are the key properties of 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline?
2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline has a molecular weight of 586.80 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-cyclopropyloxy-1-(3,5-difluorophenyl)-2-(oxan-2-yloxy)ethyl]-6-iodoquinazoline is sourced from PubChem (CID 170961783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).