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

C29H35F2N5O5 — CID 18727044

IUPACmethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)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(c3ccccc3C)CC2)C(=O)N1
InChIInChI=1S/C29H35F2N5O5/c1-18-6-4-5-7-24(18)35-14-10-20(11-15-35)32-12-13-33-28(38)36-26(19-8-9-21(30)22(31)16-19)25(27(37)41-3)23(17-40-2)34-29(36)39/h4-9,16,20,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyVRHHOPDFNYHFFD-UHFFFAOYSA-N
MW571.63 g/mol
LogP3.38
Rot. Bonds9

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727044) has the molecular formula C29H35F2N5O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)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-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18727044
Molecular FormulaC29H35F2N5O5
Molecular Weight571.63 g/mol
Exact Mass571.26
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)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(c3ccccc3C)CC2)C(=O)N1
InChIInChI=1S/C29H35F2N5O5/c1-18-6-4-5-7-24(18)35-14-10-20(11-15-35)32-12-13-33-28(38)36-26(19-8-9-21(30)22(31)16-19)25(27(37)41-3)23(17-40-2)34-29(36)39/h4-9,16,20,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyVRHHOPDFNYHFFD-UHFFFAOYSA-N
XLogP3.38
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.38
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)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)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-methylphenyl)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-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727044) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)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-methylphenyl)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-methylphenyl)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(c3ccccc3C)CC2)C(=O)N1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VRHHOPDFNYHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O5/c1-18-6-4-5-7-24(18)35-14-10-20(11-15-35)32-12-13-33-28(38)36-26(19-8-9-21(30)22(31)16-19)25(27(37)41-3)23(17-40-2)34-29(36)39/h4-9,16,20,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 571.63 g/mol, XLogP of 3.38, 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)-6-(methoxymethyl)-3-[2-[[1-(2-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).