methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate

C27H20F2N4O4 — CID 67476225

IUPACmethyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)c(C)c2c1
InChIInChI=1S/C27H20F2N4O4/c1-16-18(6-8-24-20(16)11-19(12-32-24)27(36)37-2)4-3-9-31-25(34)21-13-30-15-33(26(21)35)14-17-5-7-22(28)23(29)10-17/h5-8,10-13,15H,9,14H2,1-2H3,(H,31,34)
InChIKeyOANOMGIRIACVRI-UHFFFAOYSA-N
MW502.48 g/mol
LogP2.99
Rot. Bonds5

About methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate

methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate (PubChem CID 67476225) has the molecular formula C27H20F2N4O4 and a molecular weight of 502.48 g/mol. Its IUPAC name is methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate
PubChem CID67476225
Molecular FormulaC27H20F2N4O4
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Namemethyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)c(C)c2c1
InChIInChI=1S/C27H20F2N4O4/c1-16-18(6-8-24-20(16)11-19(12-32-24)27(36)37-2)4-3-9-31-25(34)21-13-30-15-33(26(21)35)14-17-5-7-22(28)23(29)10-17/h5-8,10-13,15H,9,14H2,1-2H3,(H,31,34)
InChIKeyOANOMGIRIACVRI-UHFFFAOYSA-N
XLogP2.99
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate?
The IUPAC name of methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate (CID 67476225) is methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate is COC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)c(C)c2c1.
What is the InChIKey of methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate?
The InChIKey is OANOMGIRIACVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c1-16-18(6-8-24-20(16)11-19(12-32-24)27(36)37-2)4-3-9-31-25(34)21-13-30-15-33(26(21)35)14-17-5-7-22(28)23(29)10-17/h5-8,10-13,15H,9,14H2,1-2H3,(H,31,34).
What are the key properties of methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate?
methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate has a molecular weight of 502.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylate is sourced from PubChem (CID 67476225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).