ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

C25H25BrN2O3 — CID 6566661

IUPACethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1OC
InChIInChI=1S/C25H25BrN2O3/c1-3-31-23(29)16-28-24(17-9-5-4-6-10-17)20-15-18(26)13-14-21(20)27-25(28)19-11-7-8-12-22(19)30-2/h4-15,24-25,27H,3,16H2,1-2H3/t24-,25+/m1/s1
InChIKeyXFSYMAQVLGXGLN-RPBOFIJWSA-N
MW481.39 g/mol
LogP5.54
Rot. Bonds6

About ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (PubChem CID 6566661) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
PubChem CID6566661
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Nameethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1OC
InChIInChI=1S/C25H25BrN2O3/c1-3-31-23(29)16-28-24(17-9-5-4-6-10-17)20-15-18(26)13-14-21(20)27-25(28)19-11-7-8-12-22(19)30-2/h4-15,24-25,27H,3,16H2,1-2H3/t24-,25+/m1/s1
InChIKeyXFSYMAQVLGXGLN-RPBOFIJWSA-N
XLogP5.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 3840634
ethyl 2-[(2R,4R)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6348233
ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 100621108
methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 3404269
methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 40830770
methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 71945848
methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6348923
ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 99796160
1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one
CID 67354176
ethyl 2-[6-bromo-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 2870249
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (CID 6566661) is ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is CCOC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1OC.
What is the InChIKey of ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The InChIKey is XFSYMAQVLGXGLN-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-3-31-23(29)16-28-24(17-9-5-4-6-10-17)20-15-18(26)13-14-21(20)27-25(28)19-11-7-8-12-22(19)30-2/h4-15,24-25,27H,3,16H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate has a molecular weight of 481.39 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 6566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).