5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide

C23H28N6O3 — CID 168957380

IUPAC5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)n(CC)c(=O)[nH]c4c3)CC2)c(C([2H])([2H])[2H])n1
InChIInChI=1S/C23H28N6O3/c1-4-29-22(31)17-6-5-16(13-19(17)26-23(29)32)14-27-9-11-28(12-10-27)20-8-7-18(21(30)24-3)25-15(20)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,24,30)(H,26,32)/i2D3,3D3
InChIKeyVHHULMORGPJOOU-XERRXZQWSA-N
MW442.55 g/mol
LogP1.09
Rot. Bonds7

About 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide

5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide (PubChem CID 168957380) has the molecular formula C23H28N6O3 and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide
PubChem CID168957380
Molecular FormulaC23H28N6O3
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)n(CC)c(=O)[nH]c4c3)CC2)c(C([2H])([2H])[2H])n1
InChIInChI=1S/C23H28N6O3/c1-4-29-22(31)17-6-5-16(13-19(17)26-23(29)32)14-27-9-11-28(12-10-27)20-8-7-18(21(30)24-3)25-15(20)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,24,30)(H,26,32)/i2D3,3D3
InChIKeyVHHULMORGPJOOU-XERRXZQWSA-N
XLogP1.09
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 168900088
6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 175850852
5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 170981194
7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 168900151
6-chloro-5-[4-[(3-ethyl-5-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169102585
N,6-dimethyl-5-[4-[(2-methyl-4-oxo-3,5-dihydro-1H-pyrrolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 172560176
5-[4-[(3-ethyl-5-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169102592
N,6-dimethyl-5-[4-[(4-oxo-5H-[1,2]thiazolo[5,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 172560181
5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981529
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3,3-dimethylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981022
N-ethyl-5-[4-[(5-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
CID 169102626
3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one
CID 170981563

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide (CID 168957380) is 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide is [2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)n(CC)c(=O)[nH]c4c3)CC2)c(C([2H])([2H])[2H])n1.
What is the InChIKey of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide?
The InChIKey is VHHULMORGPJOOU-XERRXZQWSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-4-29-22(31)17-6-5-16(13-19(17)26-23(29)32)14-27-9-11-28(12-10-27)20-8-7-18(21(30)24-3)25-15(20)2/h5-8,13H,4,9-12,14H2,1-3H3,(H,24,30)(H,26,32)/i2D3,3D3.
What are the key properties of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide?
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 168957380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).