N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

C23H26FN5O3 — CID 46005904

IUPACN-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(C(C)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C23H26FN5O3/c1-15-10-11-18(14-19(15)24)29-23(32)28(16(2)17-8-6-5-7-9-17)22(31)20(26-29)21(30)25-12-13-27(3)4/h5-11,14,16H,12-13H2,1-4H3,(H,25,30)
InChIKeyVTTZVACQDMUDKG-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.74
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46005904) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46005904
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(C(C)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C23H26FN5O3/c1-15-10-11-18(14-19(15)24)29-23(32)28(16(2)17-8-6-5-7-9-17)22(31)20(26-29)21(30)25-12-13-27(3)4/h5-11,14,16H,12-13H2,1-4H3,(H,25,30)
InChIKeyVTTZVACQDMUDKG-UHFFFAOYSA-N
XLogP1.74
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (CID 46005904) is N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(C(C)c3ccccc3)c2=O)cc1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is VTTZVACQDMUDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-15-10-11-18(14-19(15)24)29-23(32)28(16(2)17-8-6-5-7-9-17)22(31)20(26-29)21(30)25-12-13-27(3)4/h5-11,14,16H,12-13H2,1-4H3,(H,25,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).