3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one

C28H31N3O3 — CID 23764915

IUPAC3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2cc(C)cc(C)c2)cc1CN1CCOCC1
InChIInChI=1S/C28H31N3O3/c1-19-14-20(2)16-23(15-19)31-27(29-25-7-5-4-6-24(25)28(31)32)21-8-9-26(33-3)22(17-21)18-30-10-12-34-13-11-30/h4-9,14-17,27,29H,10-13,18H2,1-3H3
InChIKeyCTVDRRHPCQPJBB-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.92
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one

3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 23764915) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID23764915
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2cc(C)cc(C)c2)cc1CN1CCOCC1
InChIInChI=1S/C28H31N3O3/c1-19-14-20(2)16-23(15-19)31-27(29-25-7-5-4-6-24(25)28(31)32)21-8-9-26(33-3)22(17-21)18-30-10-12-34-13-11-30/h4-9,14-17,27,29H,10-13,18H2,1-3H3
InChIKeyCTVDRRHPCQPJBB-UHFFFAOYSA-N
XLogP4.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 23764915) is 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2c2cc(C)cc(C)c2)cc1CN1CCOCC1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is CTVDRRHPCQPJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-14-20(2)16-23(15-19)31-27(29-25-7-5-4-6-24(25)28(31)32)21-8-9-26(33-3)22(17-21)18-30-10-12-34-13-11-30/h4-9,14-17,27,29H,10-13,18H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one?
3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 457.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 23764915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).