3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione

C24H22N2O5 — CID 135747573

IUPAC3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione
SMILESCc1cccc(C)c1-n1c(=O)c2cc(C(O)=C3C(=O)CCCC3=O)ccc2n(C)c1=O
InChIInChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,29H,5,8-9H2,1-3H3
InChIKeyRKWOIDHTHNZTQY-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.90
Rot. Bonds2

About 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione

3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione (PubChem CID 135747573) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione
PubChem CID135747573
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione
SMILESCc1cccc(C)c1-n1c(=O)c2cc(C(O)=C3C(=O)CCCC3=O)ccc2n(C)c1=O
InChIInChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,29H,5,8-9H2,1-3H3
InChIKeyRKWOIDHTHNZTQY-UHFFFAOYSA-N
XLogP2.90
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione (CID 135747573) is 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione is Cc1cccc(C)c1-n1c(=O)c2cc(C(O)=C3C(=O)CCCC3=O)ccc2n(C)c1=O.
What is the InChIKey of 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione?
The InChIKey is RKWOIDHTHNZTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,29H,5,8-9H2,1-3H3.
What are the key properties of 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione?
3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione has a molecular weight of 418.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 135747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).