5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol

C25H33N3O3 — CID 143778202

IUPAC5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol
SMILESCOc1ccc(N(C)c2nc(OCC(C)(C)CC(C)(C)CO)nc3ccccc23)cc1
InChIInChI=1S/C25H33N3O3/c1-24(2,16-29)15-25(3,4)17-31-23-26-21-10-8-7-9-20(21)22(27-23)28(5)18-11-13-19(30-6)14-12-18/h7-14,29H,15-17H2,1-6H3
InChIKeyWTOUTSLVCNIBMO-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.22
Rot. Bonds9

About 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol

5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol (PubChem CID 143778202) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol.

Molecular Properties

Compound Name5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol
PubChem CID143778202
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol
SMILESCOc1ccc(N(C)c2nc(OCC(C)(C)CC(C)(C)CO)nc3ccccc23)cc1
InChIInChI=1S/C25H33N3O3/c1-24(2,16-29)15-25(3,4)17-31-23-26-21-10-8-7-9-20(21)22(27-23)28(5)18-11-13-19(30-6)14-12-18/h7-14,29H,15-17H2,1-6H3
InChIKeyWTOUTSLVCNIBMO-UHFFFAOYSA-N
XLogP5.22
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol?
The IUPAC name of 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol (CID 143778202) is 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol.
What is the SMILES notation for 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol?
The canonical SMILES for 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol is COc1ccc(N(C)c2nc(OCC(C)(C)CC(C)(C)CO)nc3ccccc23)cc1.
What is the InChIKey of 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol?
The InChIKey is WTOUTSLVCNIBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-24(2,16-29)15-25(3,4)17-31-23-26-21-10-8-7-9-20(21)22(27-23)28(5)18-11-13-19(30-6)14-12-18/h7-14,29H,15-17H2,1-6H3.
What are the key properties of 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol?
5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol has a molecular weight of 423.56 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxy-2,2,4,4-tetramethylpentan-1-ol is sourced from PubChem (CID 143778202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).