3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C25H28N6O4 — CID 50836837

IUPAC3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCc1cccc(C)c1NC(=O)Cn1nc2n(CCC(=O)NC(C)C)c(=O)c3ccccc3n2c1=O
InChIInChI=1S/C25H28N6O4/c1-15(2)26-20(32)12-13-29-23(34)18-10-5-6-11-19(18)31-24(29)28-30(25(31)35)14-21(33)27-22-16(3)8-7-9-17(22)4/h5-11,15H,12-14H2,1-4H3,(H,26,32)(H,27,33)
InChIKeyUOCUTTTXJHCXAU-UHFFFAOYSA-N
MW476.54 g/mol
LogP1.98
Rot. Bonds7

About 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 50836837) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
PubChem CID50836837
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCc1cccc(C)c1NC(=O)Cn1nc2n(CCC(=O)NC(C)C)c(=O)c3ccccc3n2c1=O
InChIInChI=1S/C25H28N6O4/c1-15(2)26-20(32)12-13-29-23(34)18-10-5-6-11-19(18)31-24(29)28-30(25(31)35)14-21(33)27-22-16(3)8-7-9-17(22)4/h5-11,15H,12-14H2,1-4H3,(H,26,32)(H,27,33)
InChIKeyUOCUTTTXJHCXAU-UHFFFAOYSA-N
XLogP1.98
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836943
3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50836788
3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836942
3-[2-[2-(benzylamino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836940
3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836838
3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 46393365
N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 94199008
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818
N-butan-2-yl-3-[2-[(2-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 53199885
N-butan-2-yl-3-[2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50836907
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759
N-cyclopentyl-3-[2-[(2-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 53199900

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 50836837) is 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is Cc1cccc(C)c1NC(=O)Cn1nc2n(CCC(=O)NC(C)C)c(=O)c3ccccc3n2c1=O.
What is the InChIKey of 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is UOCUTTTXJHCXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-15(2)26-20(32)12-13-29-23(34)18-10-5-6-11-19(18)31-24(29)28-30(25(31)35)14-21(33)27-22-16(3)8-7-9-17(22)4/h5-11,15H,12-14H2,1-4H3,(H,26,32)(H,27,33).
What are the key properties of 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 476.54 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 50836837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).