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

C27H31F2N5O4 — CID 15435257

IUPACmethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H31F2N5O4/c1-17-23(25(35)38-2)24(19-7-8-20(28)21(29)16-19)34(27(37)32-17)26(36)31-12-5-13-33-14-9-18(10-15-33)22-6-3-4-11-30-22/h3-4,6-8,11,16,18,24H,5,9-10,12-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyICHWNPDOXPSXCI-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.85
Rot. Bonds7

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

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15435257) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15435257
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H31F2N5O4/c1-17-23(25(35)38-2)24(19-7-8-20(28)21(29)16-19)34(27(37)32-17)26(36)31-12-5-13-33-14-9-18(10-15-33)22-6-3-4-11-30-22/h3-4,6-8,11,16,18,24H,5,9-10,12-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyICHWNPDOXPSXCI-UHFFFAOYSA-N
XLogP3.85
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 15435257) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ICHWNPDOXPSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-17-23(25(35)38-2)24(19-7-8-20(28)21(29)16-19)34(27(37)32-17)26(36)31-12-5-13-33-14-9-18(10-15-33)22-6-3-4-11-30-22/h3-4,6-8,11,16,18,24H,5,9-10,12-15H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15435257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).