methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate

C20H20F4N2O4 — CID 159406241

IUPACmethyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2NC(OC)N1c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C20H20F4N2O4/c1-28-16-8-7-11(20(22,23)24)9-15(16)26-14(10-17(27)29-2)12-5-4-6-13(21)18(12)25-19(26)30-3/h4-9,14,19,25H,10H2,1-3H3
InChIKeyLNZIQNZEZNLKQN-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate

methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate (PubChem CID 159406241) has the molecular formula C20H20F4N2O4 and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate
PubChem CID159406241
Molecular FormulaC20H20F4N2O4
Molecular Weight428.38 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2cccc(F)c2NC(OC)N1c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C20H20F4N2O4/c1-28-16-8-7-11(20(22,23)24)9-15(16)26-14(10-17(27)29-2)12-5-4-6-13(21)18(12)25-19(26)30-3/h4-9,14,19,25H,10H2,1-3H3
InChIKeyLNZIQNZEZNLKQN-UHFFFAOYSA-N
XLogP4.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58730670
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
CID 152647226
methyl 2-[7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetate
CID 138744394
methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58941065
methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(9-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4H-quinazolin-4-yl]acetate
CID 11983911
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
CID 175827916
CID 175827916
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl acetate;methyl 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 156594230
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate (CID 159406241) is methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate is COC(=O)CC1c2cccc(F)c2NC(OC)N1c1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate?
The InChIKey is LNZIQNZEZNLKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O4/c1-28-16-8-7-11(20(22,23)24)9-15(16)26-14(10-17(27)29-2)12-5-4-6-13(21)18(12)25-19(26)30-3/h4-9,14,19,25H,10H2,1-3H3.
What are the key properties of methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate?
methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate has a molecular weight of 428.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-fluoro-2-methoxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2,4-dihydro-1H-quinazolin-4-yl]acetate is sourced from PubChem (CID 159406241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).