methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H31F4N5O5 — CID 18727026

IUPACmethyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(F)cc3F)CC2)C(=O)N1
InChIInChI=1S/C28H31F4N5O5/c1-41-15-22-24(26(38)42-2)25(16-3-5-19(30)20(31)13-16)37(28(40)35-22)27(39)34-10-9-33-18-7-11-36(12-8-18)23-6-4-17(29)14-21(23)32/h3-6,13-14,18,25,33H,7-12,15H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyFIAOEPXOESXKHW-UHFFFAOYSA-N
MW593.58 g/mol
LogP3.35
Rot. Bonds9

About methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727026) has the molecular formula C28H31F4N5O5 and a molecular weight of 593.58 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18727026
Molecular FormulaC28H31F4N5O5
Molecular Weight593.58 g/mol
Exact Mass593.23
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(F)cc3F)CC2)C(=O)N1
InChIInChI=1S/C28H31F4N5O5/c1-41-15-22-24(26(38)42-2)25(16-3-5-19(30)20(31)13-16)37(28(40)35-22)27(39)34-10-9-33-18-7-11-36(12-8-18)23-6-4-17(29)14-21(23)32/h3-6,13-14,18,25,33H,7-12,15H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyFIAOEPXOESXKHW-UHFFFAOYSA-N
XLogP3.35
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727026) is methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(F)cc3F)CC2)C(=O)N1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is FIAOEPXOESXKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O5/c1-41-15-22-24(26(38)42-2)25(16-3-5-19(30)20(31)13-16)37(28(40)35-22)27(39)34-10-9-33-18-7-11-36(12-8-18)23-6-4-17(29)14-21(23)32/h3-6,13-14,18,25,33H,7-12,15H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 593.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).