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

C27H33F2N5O4 — CID 20612448

IUPAC4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCOCC1=C(C)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(O)(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C27H33F2N5O4/c1-18-22(17-38-2)32-26(36)34(24(18)19-7-8-20(28)21(29)16-19)25(35)31-12-5-13-33-14-9-27(37,10-15-33)23-6-3-4-11-30-23/h3-4,6-8,11,16,24,37H,5,9-10,12-15,17H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyBZGLNDAXHIDLLH-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.43
Rot. Bonds8

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

4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 20612448) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
PubChem CID20612448
Molecular FormulaC27H33F2N5O4
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCOCC1=C(C)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(O)(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C27H33F2N5O4/c1-18-22(17-38-2)32-26(36)34(24(18)19-7-8-20(28)21(29)16-19)25(35)31-12-5-13-33-14-9-27(37,10-15-33)23-6-3-4-11-30-23/h3-4,6-8,11,16,24,37H,5,9-10,12-15,17H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyBZGLNDAXHIDLLH-UHFFFAOYSA-N
XLogP3.43
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.43
H-Bond Donors ≤ 53
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 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 20612448) is 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is COCC1=C(C)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(O)(c3ccccn3)CC2)C(=O)N1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is BZGLNDAXHIDLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-18-22(17-38-2)32-26(36)34(24(18)19-7-8-20(28)21(29)16-19)25(35)31-12-5-13-33-14-9-27(37,10-15-33)23-6-3-4-11-30-23/h3-4,6-8,11,16,24,37H,5,9-10,12-15,17H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 20612448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).