2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C15H17N3O — CID 135399526

IUPAC2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C15H17N3O/c1-10-6-8-11(9-7-10)16-15-17-13-5-3-2-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19)
InChIKeyHVPALABMYVKRLD-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.70
Rot. Bonds2

About 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135399526) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135399526
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C15H17N3O/c1-10-6-8-11(9-7-10)16-15-17-13-5-3-2-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19)
InChIKeyHVPALABMYVKRLD-UHFFFAOYSA-N
XLogP2.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135399526) is 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is Cc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1.
What is the InChIKey of 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is HVPALABMYVKRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10-6-8-11(9-7-10)16-15-17-13-5-3-2-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 255.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135399526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).