methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate

C30H30F4N4O2 — CID 162579919

IUPACmethyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2NC(C)(N2C=CN(c3ccc(F)c(C)c3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H30F4N4O2/c1-20-17-22(11-12-25(20)31)36-13-15-37(16-14-36)29(2)35-26-10-5-4-9-24(26)27(19-28(39)40-3)38(29)23-8-6-7-21(18-23)30(32,33)34/h4-13,15,17-18,27,35H,14,16,19H2,1-3H3
InChIKeyIZZJATTZOZSZRF-UHFFFAOYSA-N
MW554.59 g/mol
LogP6.66
Rot. Bonds5

About methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate

methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 162579919) has the molecular formula C30H30F4N4O2 and a molecular weight of 554.59 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID162579919
Molecular FormulaC30H30F4N4O2
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Namemethyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2NC(C)(N2C=CN(c3ccc(F)c(C)c3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H30F4N4O2/c1-20-17-22(11-12-25(20)31)36-13-15-37(16-14-36)29(2)35-26-10-5-4-9-24(26)27(19-28(39)40-3)38(29)23-8-6-7-21(18-23)30(32,33)34/h4-13,15,17-18,27,35H,14,16,19H2,1-3H3
InChIKeyIZZJATTZOZSZRF-UHFFFAOYSA-N
XLogP6.66
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate 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 methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate (CID 162579919) is methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2NC(C)(N2C=CN(c3ccc(F)c(C)c3)CC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is IZZJATTZOZSZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O2/c1-20-17-22(11-12-25(20)31)36-13-15-37(16-14-36)29(2)35-26-10-5-4-9-24(26)27(19-28(39)40-3)38(29)23-8-6-7-21(18-23)30(32,33)34/h4-13,15,17-18,27,35H,14,16,19H2,1-3H3.
What are the key properties of methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 554.59 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-fluoro-3-methylphenyl)-2,3-dihydropyrazin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 162579919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).