ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate

C27H30F3N3O4 — CID 13135177

IUPACethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2CCC1CCCN1C
InChIInChI=1S/C27H30F3N3O4/c1-5-37-25(35)22-16(2)15-21-23(17(22)3)24(34)33(20-11-7-6-10-19(20)27(28,29)30)26(36)32(21)14-12-18-9-8-13-31(18)4/h6-7,10-11,15,18H,5,8-9,12-14H2,1-4H3
InChIKeyHKSPFTILVBNZFC-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.45
Rot. Bonds6

About ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate

ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate (PubChem CID 13135177) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
PubChem CID13135177
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Nameethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2CCC1CCCN1C
InChIInChI=1S/C27H30F3N3O4/c1-5-37-25(35)22-16(2)15-21-23(17(22)3)24(34)33(20-11-7-6-10-19(20)27(28,29)30)26(36)32(21)14-12-18-9-8-13-31(18)4/h6-7,10-11,15,18H,5,8-9,12-14H2,1-4H3
InChIKeyHKSPFTILVBNZFC-UHFFFAOYSA-N
XLogP4.45
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate (CID 13135177) is ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2CCC1CCCN1C.
What is the InChIKey of ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
The InChIKey is HKSPFTILVBNZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-5-37-25(35)22-16(2)15-21-23(17(22)3)24(34)33(20-11-7-6-10-19(20)27(28,29)30)26(36)32(21)14-12-18-9-8-13-31(18)4/h6-7,10-11,15,18H,5,8-9,12-14H2,1-4H3.
What are the key properties of ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate?
ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate is sourced from PubChem (CID 13135177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).