N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide

C29H32FN3O4 — CID 146576631

IUPACN-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)C(=O)N(C)CN2c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C
InChIInChI=1S/C29H32FN3O4/c1-7-31-27(34)19-8-10-23-22(14-19)28(35)32(6)16-33(23)24-15-20(29(4,5)36)9-11-25(24)37-26-17(2)12-21(30)13-18(26)3/h8-15,36H,7,16H2,1-6H3,(H,31,34)
InChIKeyYQQYHXIRPRZVAW-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.39
Rot. Bonds6

About N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide

N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide (PubChem CID 146576631) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide
PubChem CID146576631
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC NameN-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)C(=O)N(C)CN2c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C
InChIInChI=1S/C29H32FN3O4/c1-7-31-27(34)19-8-10-23-22(14-19)28(35)32(6)16-33(23)24-15-20(29(4,5)36)9-11-25(24)37-26-17(2)12-21(30)13-18(26)3/h8-15,36H,7,16H2,1-6H3,(H,31,34)
InChIKeyYQQYHXIRPRZVAW-UHFFFAOYSA-N
XLogP5.39
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide?
The IUPAC name of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide (CID 146576631) is N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide.
What is the SMILES notation for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide?
The canonical SMILES for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide is CCNC(=O)c1ccc2c(c1)C(=O)N(C)CN2c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C.
What is the InChIKey of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide?
The InChIKey is YQQYHXIRPRZVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-7-31-27(34)19-8-10-23-22(14-19)28(35)32(6)16-33(23)24-15-20(29(4,5)36)9-11-25(24)37-26-17(2)12-21(30)13-18(26)3/h8-15,36H,7,16H2,1-6H3,(H,31,34).
What are the key properties of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide?
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-2H-quinazoline-6-carboxamide is sourced from PubChem (CID 146576631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).