6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione

C24H28Cl2N2O5 — CID 118498783

IUPAC6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(CC(C)(O)CCl)cc(CC(C)(O)CCl)cc3c2=O)cc1
InChIInChI=1S/C24H28Cl2N2O5/c1-23(31,13-25)10-16-8-17(11-24(2,32)14-26)20-19(9-16)21(29)28(22(30)27-20)12-15-4-6-18(33-3)7-5-15/h4-9,31-32H,10-14H2,1-3H3,(H,27,30)
InChIKeyWBBJATIGDXKQPP-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.81
Rot. Bonds9

About 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione

6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione (PubChem CID 118498783) has the molecular formula C24H28Cl2N2O5 and a molecular weight of 495.40 g/mol. Its IUPAC name is 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
PubChem CID118498783
Molecular FormulaC24H28Cl2N2O5
Molecular Weight495.40 g/mol
Exact Mass494.14
IUPAC Name6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(CC(C)(O)CCl)cc(CC(C)(O)CCl)cc3c2=O)cc1
InChIInChI=1S/C24H28Cl2N2O5/c1-23(31,13-25)10-16-8-17(11-24(2,32)14-26)20-19(9-16)21(29)28(22(30)27-20)12-15-4-6-18(33-3)7-5-15/h4-9,31-32H,10-14H2,1-3H3,(H,27,30)
InChIKeyWBBJATIGDXKQPP-UHFFFAOYSA-N
XLogP2.81
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

8-bromo-3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 176864839
7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 118498697
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568390
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
CID 126468222
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15988112
3-[(2,4-dimethoxyphenyl)methyl]-7-(hydroxymethyl)-1H-quinazoline-2,4-dione
CID 170981715
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
2-methoxyethyl 1-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66498784

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione (CID 118498783) is 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione is COc1ccc(Cn2c(=O)[nH]c3c(CC(C)(O)CCl)cc(CC(C)(O)CCl)cc3c2=O)cc1.
What is the InChIKey of 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The InChIKey is WBBJATIGDXKQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O5/c1-23(31,13-25)10-16-8-17(11-24(2,32)14-26)20-19(9-16)21(29)28(22(30)27-20)12-15-4-6-18(33-3)7-5-15/h4-9,31-32H,10-14H2,1-3H3,(H,27,30).
What are the key properties of 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione has a molecular weight of 495.40 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(3-chloro-2-hydroxy-2-methylpropyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 118498783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).