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

C30H37F2N7O6 — CID 18727036

IUPACmethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCNC(=O)Nc1ccccc1N1CCC(NCCNC(=O)N2C(=O)NC(COC)=C(C(=O)OC)C2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H37F2N7O6/c1-33-28(41)36-22-6-4-5-7-24(22)38-14-10-19(11-15-38)34-12-13-35-29(42)39-26(18-8-9-20(31)21(32)16-18)25(27(40)45-3)23(17-44-2)37-30(39)43/h4-9,16,19,26,34H,10-15,17H2,1-3H3,(H,35,42)(H,37,43)(H2,33,36,41)
InChIKeyNEMDJBZWHPJVGT-UHFFFAOYSA-N
MW629.67 g/mol
LogP2.82
Rot. Bonds10

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727036) has the molecular formula C30H37F2N7O6 and a molecular weight of 629.67 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18727036
Molecular FormulaC30H37F2N7O6
Molecular Weight629.67 g/mol
Exact Mass629.28
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCNC(=O)Nc1ccccc1N1CCC(NCCNC(=O)N2C(=O)NC(COC)=C(C(=O)OC)C2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H37F2N7O6/c1-33-28(41)36-22-6-4-5-7-24(22)38-14-10-19(11-15-38)34-12-13-35-29(42)39-26(18-8-9-20(31)21(32)16-18)25(27(40)45-3)23(17-44-2)37-30(39)43/h4-9,16,19,26,34H,10-15,17H2,1-3H3,(H,35,42)(H,37,43)(H2,33,36,41)
InChIKeyNEMDJBZWHPJVGT-UHFFFAOYSA-N
XLogP2.82
TPSA153.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-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)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727036) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CNC(=O)Nc1ccccc1N1CCC(NCCNC(=O)N2C(=O)NC(COC)=C(C(=O)OC)C2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NEMDJBZWHPJVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O6/c1-33-28(41)36-22-6-4-5-7-24(22)38-14-10-19(11-15-38)34-12-13-35-29(42)39-26(18-8-9-20(31)21(32)16-18)25(27(40)45-3)23(17-44-2)37-30(39)43/h4-9,16,19,26,34H,10-15,17H2,1-3H3,(H,35,42)(H,37,43)(H2,33,36,41).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 629.67 g/mol, XLogP of 2.82, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(methylcarbamoylamino)phenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).