2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H26N6O — CID 3237174

IUPAC2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C24H26N6O/c1-24(2)12-18-20(19(31)13-24)21(16-6-5-11-25-14-16)30-23(26-18)27-22(28-30)15-7-9-17(10-8-15)29(3)4/h5-11,14,21H,12-13H2,1-4H3,(H,26,27,28)
InChIKeyPXAUAIUNTPWNOJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.06
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3237174) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3237174
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C24H26N6O/c1-24(2)12-18-20(19(31)13-24)21(16-6-5-11-25-14-16)30-23(26-18)27-22(28-30)15-7-9-17(10-8-15)29(3)4/h5-11,14,21H,12-13H2,1-4H3,(H,26,27,28)
InChIKeyPXAUAIUNTPWNOJ-UHFFFAOYSA-N
XLogP4.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3237174) is 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CN(C)c1ccc(-c2nc3n(n2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PXAUAIUNTPWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-24(2)12-18-20(19(31)13-24)21(16-6-5-11-25-14-16)30-23(26-18)27-22(28-30)15-7-9-17(10-8-15)29(3)4/h5-11,14,21H,12-13H2,1-4H3,(H,26,27,28).
What are the key properties of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3237174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).