ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate

C34H26F2N4O4 — CID 58567587

IUPACethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2ncc3cc(C#CCCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C34H26F2N4O4/c1-2-44-34(43)25-11-7-23(8-12-25)17-32-38-18-26-15-22(10-14-30(26)39-32)5-3-4-6-31(41)27-19-37-21-40(33(27)42)20-24-9-13-28(35)29(36)16-24/h7-16,18-19,21H,2,4,6,17,20H2,1H3
InChIKeyIFOBGLCNIXDJIS-UHFFFAOYSA-N
MW592.60 g/mol
LogP5.30
Rot. Bonds9

About ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate

ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate (PubChem CID 58567587) has the molecular formula C34H26F2N4O4 and a molecular weight of 592.60 g/mol. Its IUPAC name is ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
PubChem CID58567587
Molecular FormulaC34H26F2N4O4
Molecular Weight592.60 g/mol
Exact Mass592.19
IUPAC Nameethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2ncc3cc(C#CCCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C34H26F2N4O4/c1-2-44-34(43)25-11-7-23(8-12-25)17-32-38-18-26-15-22(10-14-30(26)39-32)5-3-4-6-31(41)27-19-37-21-40(33(27)42)20-24-9-13-28(35)29(36)16-24/h7-16,18-19,21H,2,4,6,17,20H2,1H3
InChIKeyIFOBGLCNIXDJIS-UHFFFAOYSA-N
XLogP5.30
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate
CID 90655961
2-(o-Fluorophenyl)-7-ethoxycarbonyl-6,8-dimethylquinazoline
CID 13365244
2-(o-Trifluoromethylphenyl)-7-ethoxycarbonyl-6,8-dimethylquinazoline
CID 13365245
Ethyl 2-fluoro-4-[6-(1-trityl-1H-pyrazol-4-yl)-quinazolin-4-yl]benzoate
CID 22031192
methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate
CID 44622685
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567446
3-[(3,4-Difluorophenyl)methyl]-5-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1-methylpyrimidine-2,4-dione
CID 58567450
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567457
4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58567459
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567460
4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 58567463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate (CID 58567587) is ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate is CCOC(=O)c1ccc(Cc2ncc3cc(C#CCCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.
What is the InChIKey of ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?
The InChIKey is IFOBGLCNIXDJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N4O4/c1-2-44-34(43)25-11-7-23(8-12-25)17-32-38-18-26-15-22(10-14-30(26)39-32)5-3-4-6-31(41)27-19-37-21-40(33(27)42)20-24-9-13-28(35)29(36)16-24/h7-16,18-19,21H,2,4,6,17,20H2,1H3.
What are the key properties of ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?
ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate has a molecular weight of 592.60 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate is sourced from PubChem (CID 58567587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).