N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

C21H22FN5O4 — CID 25106131

IUPACN-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2ccc(N(C)C)c(F)c2)c1=O
InChIInChI=1S/C21H22FN5O4/c1-13(28)23-15-6-5-7-16(11-15)27-21(30)26(20(29)19(24-27)31-4)12-14-8-9-18(25(2)3)17(22)10-14/h5-11H,12H2,1-4H3,(H,23,28)
InChIKeyRWLPIAHEZOGINJ-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.61
Rot. Bonds6

About N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide

N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 25106131) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID25106131
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC NameN-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2ccc(N(C)C)c(F)c2)c1=O
InChIInChI=1S/C21H22FN5O4/c1-13(28)23-15-6-5-7-16(11-15)27-21(30)26(20(29)19(24-27)31-4)12-14-8-9-18(25(2)3)17(22)10-14/h5-11H,12H2,1-4H3,(H,23,28)
InChIKeyRWLPIAHEZOGINJ-UHFFFAOYSA-N
XLogP1.61
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4-[(4-fluoro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107438
N-[3-[4-[(3,5-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68701726
N-[3-[6-methoxy-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139847
N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68700860
N-[3-[6-methoxy-4-[(2-methylindazol-5-yl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106293
N-[3-[4-[(4-chlorophenyl)methyl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139857
N-[3-[4-[(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68701106
N-[3-[6-methoxy-3,5-dioxo-4-[(5-propan-2-yl-2-pyridinyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68699566
N-[3-[6-methyl-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107086
N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68699569
N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68700318
4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 68700414

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide (CID 25106131) is N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2ccc(N(C)C)c(F)c2)c1=O.
What is the InChIKey of N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is RWLPIAHEZOGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-13(28)23-15-6-5-7-16(11-15)27-21(30)26(20(29)19(24-27)31-4)12-14-8-9-18(25(2)3)17(22)10-14/h5-11H,12H2,1-4H3,(H,23,28).
What are the key properties of N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 25106131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).