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

C33H43F2N7O7S — CID 18727034

IUPACmethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(=O)(=O)N3CCN(C)CC3)CC2)C(=O)N1
InChIInChI=1S/C33H43F2N7O7S/c1-39-16-18-41(19-17-39)50(46,47)28-7-5-4-6-27(28)40-14-10-23(11-15-40)36-12-13-37-32(44)42-30(22-8-9-24(34)25(35)20-22)29(31(43)49-3)26(21-48-2)38-33(42)45/h4-9,20,23,30,36H,10-19,21H2,1-3H3,(H,37,44)(H,38,45)
InChIKeyWBMVQBFRBVYCPI-UHFFFAOYSA-N
MW719.81 g/mol
LogP2.01
Rot. Bonds11

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727034) has the molecular formula C33H43F2N7O7S and a molecular weight of 719.81 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]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-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18727034
Molecular FormulaC33H43F2N7O7S
Molecular Weight719.81 g/mol
Exact Mass719.29
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(=O)(=O)N3CCN(C)CC3)CC2)C(=O)N1
InChIInChI=1S/C33H43F2N7O7S/c1-39-16-18-41(19-17-39)50(46,47)28-7-5-4-6-27(28)40-14-10-23(11-15-40)36-12-13-37-32(44)42-30(22-8-9-24(34)25(35)20-22)29(31(43)49-3)26(21-48-2)38-33(42)45/h4-9,20,23,30,36H,10-19,21H2,1-3H3,(H,37,44)(H,38,45)
InChIKeyWBMVQBFRBVYCPI-UHFFFAOYSA-N
XLogP2.01
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.81
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(4-methylpiperazin-1-yl)sulfonylphenyl]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-(4-methylpiperazin-1-yl)sulfonylphenyl]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-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727034) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]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-(4-methylpiperazin-1-yl)sulfonylphenyl]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-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(=O)(=O)N3CCN(C)CC3)CC2)C(=O)N1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WBMVQBFRBVYCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N7O7S/c1-39-16-18-41(19-17-39)50(46,47)28-7-5-4-6-27(28)40-14-10-23(11-15-40)36-12-13-37-32(44)42-30(22-8-9-24(34)25(35)20-22)29(31(43)49-3)26(21-48-2)38-33(42)45/h4-9,20,23,30,36H,10-19,21H2,1-3H3,(H,37,44)(H,38,45).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 719.81 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).