2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one

C18H15N5O — CID 135452104

IUPAC2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one
SMILESCc1ccc2nc(Nc3nc4ccccc4c(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C18H15N5O/c1-10-7-8-15-13(9-10)11(2)19-17(21-15)23-18-20-14-6-4-3-5-12(14)16(24)22-18/h3-9H,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyCOGBXCSQGWUIQI-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.23
Rot. Bonds2

About 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one

2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 135452104) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one
PubChem CID135452104
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one
SMILESCc1ccc2nc(Nc3nc4ccccc4c(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C18H15N5O/c1-10-7-8-15-13(9-10)11(2)19-17(21-15)23-18-20-14-6-4-3-5-12(14)16(24)22-18/h3-9H,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyCOGBXCSQGWUIQI-UHFFFAOYSA-N
XLogP3.23
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one (CID 135452104) is 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one is Cc1ccc2nc(Nc3nc4ccccc4c(=O)[nH]3)nc(C)c2c1.
What is the InChIKey of 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is COGBXCSQGWUIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-10-7-8-15-13(9-10)11(2)19-17(21-15)23-18-20-14-6-4-3-5-12(14)16(24)22-18/h3-9H,1-2H3,(H2,19,20,21,22,23,24).
What are the key properties of 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one?
2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 317.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylquinazolin-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 135452104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).