3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide

C24H21F2N5O4 — CID 139996904

IUPAC3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(F)c(F)c4)c(=O)n(C)c3cn2)ccn1
InChIInChI=1S/C24H21F2N5O4/c1-3-35-21-9-14(6-7-27-21)11-29-22(32)19-10-16-20(12-28-19)30(2)24(34)31(23(16)33)13-15-4-5-17(25)18(26)8-15/h4-10,12H,3,11,13H2,1-2H3,(H,29,32)
InChIKeyRLAHHCAXDNSFNJ-UHFFFAOYSA-N
MW481.46 g/mol
LogP2.15
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide

3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide (PubChem CID 139996904) has the molecular formula C24H21F2N5O4 and a molecular weight of 481.46 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
PubChem CID139996904
Molecular FormulaC24H21F2N5O4
Molecular Weight481.46 g/mol
Exact Mass481.16
IUPAC Name3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(F)c(F)c4)c(=O)n(C)c3cn2)ccn1
InChIInChI=1S/C24H21F2N5O4/c1-3-35-21-9-14(6-7-27-21)11-29-22(32)19-10-16-20(12-28-19)30(2)24(34)31(23(16)33)13-15-4-5-17(25)18(26)8-15/h4-10,12H,3,11,13H2,1-2H3,(H,29,32)
InChIKeyRLAHHCAXDNSFNJ-UHFFFAOYSA-N
XLogP2.15
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-4-methyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxamide
CID 10479234
N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 90852752
N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10252886
3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-2,4-dioxo-1,7-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CID 10322434
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336
3-[(3,4-difluorophenyl)methyl]-4-hydroxy-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxoquinoline-6-carboxamide
CID 91228004
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836
5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylpyridine-2-carboxamide
CID 146080383
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)pyridine-2-carboxamide
CID 62175967
3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 90876283
1-(4-chlorophenyl)-N-[(2-ethoxy-4-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55841094
N-[(2-ethoxy-4-pyridinyl)methyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 78876642

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide (CID 139996904) is 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide is CCOc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(F)c(F)c4)c(=O)n(C)c3cn2)ccn1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is RLAHHCAXDNSFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4/c1-3-35-21-9-14(6-7-27-21)11-29-22(32)19-10-16-20(12-28-19)30(2)24(34)31(23(16)33)13-15-4-5-17(25)18(26)8-15/h4-10,12H,3,11,13H2,1-2H3,(H,29,32).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 139996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).