methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C27H31F2N5O5 — CID 15516922

About methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15516922) has the molecular formula C27H31F2N5O5 and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 15516922
• Molecular Formula: C27H31F2N5O5
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCC(O)CN2CCC(c3ccccn3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H31F2N5O5/c1-16-23(25(36)39-2)24(18-6-7-20(28)21(29)13-18)34(27(38)32-16)26(37)31-14-19(35)15-33-11-8-17(9-12-33)22-5-3-4-10-30-22/h3-7,10,13,17,19,24,35H,8-9,11-12,14-15H2,1-2H3,(H,31,37)(H,32,38)
• InChIKey: GYFMFEKHPNYECG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 15516922) is methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCC(O)CN2CCC(c3ccccn3)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is GYFMFEKHPNYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O5/c1-16-23(25(36)39-2)24(18-6-7-20(28)21(29)13-18)34(27(38)32-16)26(37)31-14-19(35)15-33-11-8-17(9-12-33)22-5-3-4-10-30-22/h3-7,10,13,17,19,24,35H,8-9,11-12,14-15H2,1-2H3,(H,31,37)(H,32,38).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 543.57 g/mol, XLogP of 2.82, 7 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)-3-[[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15516922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).