6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H27N5O4 — CID 135798819

IUPAC6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccncc4)nn32)cc1OC
InChIInChI=1S/C25H27N5O4/c1-25(2)12-16-21(17(31)13-25)22(15-10-19(33-4)20(34-5)11-18(15)32-3)30-24(27-16)28-23(29-30)14-6-8-26-9-7-14/h6-11,22H,12-13H2,1-5H3,(H,27,28,29)
InChIKeyOLOFKJFXZMCRBW-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.02
Rot. Bonds5

About 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135798819) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135798819
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccncc4)nn32)cc1OC
InChIInChI=1S/C25H27N5O4/c1-25(2)12-16-21(17(31)13-25)22(15-10-19(33-4)20(34-5)11-18(15)32-3)30-24(27-16)28-23(29-30)14-6-8-26-9-7-14/h6-11,22H,12-13H2,1-5H3,(H,27,28,29)
InChIKeyOLOFKJFXZMCRBW-UHFFFAOYSA-N
XLogP4.02
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
9-(2,4-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796088
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136821206
2-(3,4-dimethylphenyl)-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765738
9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135849994
(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
9-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776169
(9S)-9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935429
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819221
9-(2,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704160
6,6-dimethyl-9-(5-methylfuran-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581087
9-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554147

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135798819) is 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccncc4)nn32)cc1OC.
What is the InChIKey of 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is OLOFKJFXZMCRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-25(2)12-16-21(17(31)13-25)22(15-10-19(33-4)20(34-5)11-18(15)32-3)30-24(27-16)28-23(29-30)14-6-8-26-9-7-14/h6-11,22H,12-13H2,1-5H3,(H,27,28,29).
What are the key properties of 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 461.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135798819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).