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

C28H35F2N5O6 — CID 20677541

IUPAC4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCOCC1=C(COOC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(O)(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C28H35F2N5O6/c1-39-18-23-20(17-41-40-2)25(19-7-8-21(29)22(30)16-19)35(27(37)33-23)26(36)32-12-5-13-34-14-9-28(38,10-15-34)24-6-3-4-11-31-24/h3-4,6-8,11,16,25,38H,5,9-10,12-15,17-18H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyVAVNSIFGRLBWPH-UHFFFAOYSA-N
MW575.61 g/mol
LogP2.99
Rot. Bonds11

About 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-(methylperoxymethyl)-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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 20677541) has the molecular formula C28H35F2N5O6 and a molecular weight of 575.61 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-(methylperoxymethyl)-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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide
PubChem CID20677541
Molecular FormulaC28H35F2N5O6
Molecular Weight575.61 g/mol
Exact Mass575.26
IUPAC Name4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCOCC1=C(COOC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(O)(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C28H35F2N5O6/c1-39-18-23-20(17-41-40-2)25(19-7-8-21(29)22(30)16-19)35(27(37)33-23)26(36)32-12-5-13-34-14-9-28(38,10-15-34)24-6-3-4-11-31-24/h3-4,6-8,11,16,25,38H,5,9-10,12-15,17-18H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyVAVNSIFGRLBWPH-UHFFFAOYSA-N
XLogP2.99
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-(methylperoxymethyl)-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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 20677541) is 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-(methylperoxymethyl)-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-(methylperoxymethyl)-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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide is COCC1=C(COOC)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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is VAVNSIFGRLBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O6/c1-39-18-23-20(17-41-40-2)25(19-7-8-21(29)22(30)16-19)35(27(37)33-23)26(36)32-12-5-13-34-14-9-28(38,10-15-34)24-6-3-4-11-31-24/h3-4,6-8,11,16,25,38H,5,9-10,12-15,17-18H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 4-(3,4-difluorophenyl)-N-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(methoxymethyl)-5-(methylperoxymethyl)-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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-(methylperoxymethyl)-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 20677541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).