methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate

C33H25ClF2N4O4 — CID 58567592

IUPACmethyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C33H25ClF2N4O4/c1-44-33(43)24-9-6-21(13-26(24)34)15-31-38-16-23-12-20(8-11-29(23)39-31)4-2-3-5-30(41)25-17-37-19-40(32(25)42)18-22-7-10-27(35)28(36)14-22/h2,4,6-14,16-17,19H,3,5,15,18H2,1H3/b4-2+
InChIKeyFQJNOZLEMBLHSM-DUXPYHPUSA-N
MW615.04 g/mol
LogP6.22
Rot. Bonds10

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

methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate (PubChem CID 58567592) has the molecular formula C33H25ClF2N4O4 and a molecular weight of 615.04 g/mol. Its IUPAC name is methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
PubChem CID58567592
Molecular FormulaC33H25ClF2N4O4
Molecular Weight615.04 g/mol
Exact Mass614.15
IUPAC Namemethyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl
InChIInChI=1S/C33H25ClF2N4O4/c1-44-33(43)24-9-6-21(13-26(24)34)15-31-38-16-23-12-20(8-11-29(23)39-31)4-2-3-5-30(41)25-17-37-19-40(32(25)42)18-22-7-10-27(35)28(36)14-22/h2,4,6-14,16-17,19H,3,5,15,18H2,1H3/b4-2+
InChIKeyFQJNOZLEMBLHSM-DUXPYHPUSA-N
XLogP6.22
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58567492
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 58567493
4-[[6-[5-[1-[(3,4-Difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid
CID 58567505
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-methylbenzamide
CID 58567548
methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
CID 58567564
methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxybenzoate
CID 58567577
Ethyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567587
4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid
CID 58567599
2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 58567613
Methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567642
ethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
CID 58567687

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate (CID 58567592) is methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
The InChIKey is FQJNOZLEMBLHSM-DUXPYHPUSA-N. The full InChI is InChI=1S/C33H25ClF2N4O4/c1-44-33(43)24-9-6-21(13-26(24)34)15-31-38-16-23-12-20(8-11-29(23)39-31)4-2-3-5-30(41)25-17-37-19-40(32(25)42)18-22-7-10-27(35)28(36)14-22/h2,4,6-14,16-17,19H,3,5,15,18H2,1H3/b4-2+.
What are the key properties of methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate has a molecular weight of 615.04 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate is sourced from PubChem (CID 58567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).