5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione

C91H95F7N8O17 — CID 159096838

IUPAC5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione
SMILESCCOc1ccc2c(c1Cc1ccc(C)cc1)c(=O)n(CCCO)c(=O)n2C.Cc1ccc(C(O)c2c(OC(F)(F)F)ccc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(C)(F)F)c3)ccc21.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(OC(C)(F)F)ccc21
InChIInChI=1S/C27H26F2N2O4.C22H26N2O4.C21H21F3N2O5.C21H22F2N2O4/c1-27(28,29)35-20-11-6-10-19(17-20)21-12-13-23-24(22(21)16-18-8-4-3-5-9-18)25(33)31(14-7-15-32)26(34)30(23)2;1-4-28-19-11-10-18-20(17(19)14-16-8-6-15(2)7-9-16)21(26)24(12-5-13-25)22(27)23(18)3;1-12-4-6-13(7-5-12)18(28)17-15(31-21(22,23)24)9-8-14-16(17)19(29)26(10-3-11-27)20(30)25(14)2;1-21(22,23)29-17-10-9-16-18(15(17)13-14-7-4-3-5-8-14)19(27)25(11-6-12-26)20(28)24(16)2/h3-6,8-13,17,32H,7,14-16H2,1-2H3;6-11,25H,4-5,12-14H2,1-3H3;4-9,18,27-28H,3,10-11H2,1-2H3;3-5,7-10,26H,6,11-13H2,1-2H3
InChIKeyKCTVLLAHLQECKB-UHFFFAOYSA-N
MW1705.79 g/mol
LogP11.75
Rot. Bonds28

About 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione

5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione (PubChem CID 159096838) has the molecular formula C91H95F7N8O17 and a molecular weight of 1705.79 g/mol. Its IUPAC name is 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione
PubChem CID159096838
Molecular FormulaC91H95F7N8O17
Molecular Weight1705.79 g/mol
Exact Mass1704.67
IUPAC Name5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione
SMILESCCOc1ccc2c(c1Cc1ccc(C)cc1)c(=O)n(CCCO)c(=O)n2C.Cc1ccc(C(O)c2c(OC(F)(F)F)ccc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(C)(F)F)c3)ccc21.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(OC(C)(F)F)ccc21
InChIInChI=1S/C27H26F2N2O4.C22H26N2O4.C21H21F3N2O5.C21H22F2N2O4/c1-27(28,29)35-20-11-6-10-19(17-20)21-12-13-23-24(22(21)16-18-8-4-3-5-9-18)25(33)31(14-7-15-32)26(34)30(23)2;1-4-28-19-11-10-18-20(17(19)14-16-8-6-15(2)7-9-16)21(26)24(12-5-13-25)22(27)23(18)3;1-12-4-6-13(7-5-12)18(28)17-15(31-21(22,23)24)9-8-14-16(17)19(29)26(10-3-11-27)20(30)25(14)2;1-21(22,23)29-17-10-9-16-18(15(17)13-14-7-4-3-5-8-14)19(27)25(11-6-12-26)20(28)24(16)2/h3-6,8-13,17,32H,7,14-16H2,1-2H3;6-11,25H,4-5,12-14H2,1-3H3;4-9,18,27-28H,3,10-11H2,1-2H3;3-5,7-10,26H,6,11-13H2,1-2H3
InChIKeyKCTVLLAHLQECKB-UHFFFAOYSA-N
XLogP11.75
TPSA314.07 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.79
LogP ≤ 511.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione 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 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione?
The IUPAC name of 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione (CID 159096838) is 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione.
What is the SMILES notation for 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione?
The canonical SMILES for 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione is CCOc1ccc2c(c1Cc1ccc(C)cc1)c(=O)n(CCCO)c(=O)n2C.Cc1ccc(C(O)c2c(OC(F)(F)F)ccc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(C)(F)F)c3)ccc21.Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(OC(C)(F)F)ccc21.
What is the InChIKey of 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione?
The InChIKey is KCTVLLAHLQECKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O4.C22H26N2O4.C21H21F3N2O5.C21H22F2N2O4/c1-27(28,29)35-20-11-6-10-19(17-20)21-12-13-23-24(22(21)16-18-8-4-3-5-9-18)25(33)31(14-7-15-32)26(34)30(23)2;1-4-28-19-11-10-18-20(17(19)14-16-8-6-15(2)7-9-16)21(26)24(12-5-13-25)22(27)23(18)3;1-12-4-6-13(7-5-12)18(28)17-15(31-21(22,23)24)9-8-14-16(17)19(29)26(10-3-11-27)20(30)25(14)2;1-21(22,23)29-17-10-9-16-18(15(17)13-14-7-4-3-5-8-14)19(27)25(11-6-12-26)20(28)24(16)2/h3-6,8-13,17,32H,7,14-16H2,1-2H3;6-11,25H,4-5,12-14H2,1-3H3;4-9,18,27-28H,3,10-11H2,1-2H3;3-5,7-10,26H,6,11-13H2,1-2H3.
What are the key properties of 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione?
5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione has a molecular weight of 1705.79 g/mol, XLogP of 11.75, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(1,1-difluoroethoxy)-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;5-benzyl-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione;6-ethoxy-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]quinazoline-2,4-dione;5-[hydroxy-(4-methylphenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(trifluoromethoxy)quinazoline-2,4-dione is sourced from PubChem (CID 159096838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).