2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one

C22H27N3O4 — CID 15580747

IUPAC2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C22H27N3O4/c1-14(2)23-12-16(26)13-29-17-7-5-15(6-8-17)21-24-20-10-9-18(28-4)11-19(20)22(27)25(21)3/h5-11,14,16,23,26H,12-13H2,1-4H3
InChIKeyRNFBBRXRAZCIBZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.35
Rot. Bonds8

About 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one

2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one (PubChem CID 15580747) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
PubChem CID15580747
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C22H27N3O4/c1-14(2)23-12-16(26)13-29-17-7-5-15(6-8-17)21-24-20-10-9-18(28-4)11-19(20)22(27)25(21)3/h5-11,14,16,23,26H,12-13H2,1-4H3
InChIKeyRNFBBRXRAZCIBZ-UHFFFAOYSA-N
XLogP2.35
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one 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 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
The IUPAC name of 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one (CID 15580747) is 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
The canonical SMILES for 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one is COc1ccc2nc(-c3ccc(OCC(O)CNC(C)C)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
The InChIKey is RNFBBRXRAZCIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)23-12-16(26)13-29-17-7-5-15(6-8-17)21-24-20-10-9-18(28-4)11-19(20)22(27)25(21)3/h5-11,14,16,23,26H,12-13H2,1-4H3.
What are the key properties of 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one?
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one has a molecular weight of 397.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one is sourced from PubChem (CID 15580747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).