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

C28H30F2N6O5 — CID 18727015

IUPACmethyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3C#N)C2)C(=O)N1
InChIInChI=1S/C28H30F2N6O5/c1-40-16-22-24(26(37)41-2)25(17-7-8-20(29)21(30)13-17)36(28(39)34-22)27(38)33-11-10-32-19-9-12-35(15-19)23-6-4-3-5-18(23)14-31/h3-8,13,19,25,32H,9-12,15-16H2,1-2H3,(H,33,38)(H,34,39)
InChIKeySEWUZILLBRXXPT-UHFFFAOYSA-N
MW568.58 g/mol
LogP2.55
Rot. Bonds9

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

methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727015) has the molecular formula C28H30F2N6O5 and a molecular weight of 568.58 g/mol. Its IUPAC name is methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18727015
Molecular FormulaC28H30F2N6O5
Molecular Weight568.58 g/mol
Exact Mass568.22
IUPAC Namemethyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3C#N)C2)C(=O)N1
InChIInChI=1S/C28H30F2N6O5/c1-40-16-22-24(26(37)41-2)25(17-7-8-20(29)21(30)13-17)36(28(39)34-22)27(38)33-11-10-32-19-9-12-35(15-19)23-6-4-3-5-18(23)14-31/h3-8,13,19,25,32H,9-12,15-16H2,1-2H3,(H,33,38)(H,34,39)
InChIKeySEWUZILLBRXXPT-UHFFFAOYSA-N
XLogP2.55
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-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 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727015) is methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-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(c3ccccc3C#N)C2)C(=O)N1.
What is the InChIKey of methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SEWUZILLBRXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O5/c1-40-16-22-24(26(37)41-2)25(17-7-8-20(29)21(30)13-17)36(28(39)34-22)27(38)33-11-10-32-19-9-12-35(15-19)23-6-4-3-5-18(23)14-31/h3-8,13,19,25,32H,9-12,15-16H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 568.58 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).