methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate

C31H36F2N6O5 — CID 54198829

About methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate

methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate (PubChem CID 54198829) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate
• PubChem CID: 54198829
• Molecular Formula: C31H36F2N6O5
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.27
• IUPAC Name: methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate
• SMILES: COCC1=NCN(C(=O)NC2CN(C3CCN(c4ccccc4C#N)CC3)CC2O)C(c2ccc(F)c(F)c2)C1C(=O)OC
• InChI: InChI=1S/C31H36F2N6O5/c1-43-17-25-28(30(41)44-2)29(19-7-8-22(32)23(33)13-19)39(18-35-25)31(42)36-24-15-38(16-27(24)40)21-9-11-37(12-10-21)26-6-4-3-5-20(26)14-34/h3-8,13,21,24,27-29,40H,9-12,15-18H2,1-2H3,(H,36,42)
• InChIKey: PNTUKAWXGUWEHU-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 130.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate (CID 54198829) is methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate is COCC1=NCN(C(=O)NC2CN(C3CCN(c4ccccc4C#N)CC3)CC2O)C(c2ccc(F)c(F)c2)C1C(=O)OC.

What is the InChIKey of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate?

The InChIKey is PNTUKAWXGUWEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-43-17-25-28(30(41)44-2)29(19-7-8-22(32)23(33)13-19)39(18-35-25)31(42)36-24-15-38(16-27(24)40)21-9-11-37(12-10-21)26-6-4-3-5-20(26)14-34/h3-8,13,21,24,27-29,40H,9-12,15-18H2,1-2H3,(H,36,42).

What are the key properties of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate?

methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate has a molecular weight of 610.66 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]carbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-4,5-dihydro-2H-pyrimidine-5-carboxylate is sourced from PubChem (CID 54198829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).