(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

C25H26N2O4 — CID 9006565

IUPAC(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O4/c1-16-9-11-17(12-10-16)15-27-24(26-20-8-6-5-7-19(20)25(27)28)18-13-21(29-2)23(31-4)22(14-18)30-3/h5-14,24,26H,15H2,1-4H3/t24-/m0/s1
InChIKeyYTRYDHRIIPLVQA-DEOSSOPVSA-N
MW418.49 g/mol
LogP4.79
Rot. Bonds6

About (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9006565) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9006565
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O4/c1-16-9-11-17(12-10-16)15-27-24(26-20-8-6-5-7-19(20)25(27)28)18-13-21(29-2)23(31-4)22(14-18)30-3/h5-14,24,26H,15H2,1-4H3/t24-/m0/s1
InChIKeyYTRYDHRIIPLVQA-DEOSSOPVSA-N
XLogP4.79
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-propyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131631
3-(2-methoxyethyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54778763
(2R)-3-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 92787600
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(2R)-3-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 7027466
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006605
2-[4-[3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 17478602
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 9011805
(2S)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1009267
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9006565) is (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is YTRYDHRIIPLVQA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-9-11-17(12-10-16)15-27-24(26-20-8-6-5-7-19(20)25(27)28)18-13-21(29-2)23(31-4)22(14-18)30-3/h5-14,24,26H,15H2,1-4H3/t24-/m0/s1.
What are the key properties of (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 418.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9006565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).