4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C24H26N6O — CID 30315874

IUPAC4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2C(=O)CCC3)cc1
InChIInChI=1S/C24H26N6O/c1-17-8-10-18(11-9-17)26-23-22-19(5-4-6-20(22)31)27-24(28-23)30-15-13-29(14-16-30)21-7-2-3-12-25-21/h2-3,7-12H,4-6,13-16H2,1H3,(H,26,27,28)
InChIKeyLDACPRHWIIMFQV-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.77
Rot. Bonds4

About 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30315874) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30315874
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2C(=O)CCC3)cc1
InChIInChI=1S/C24H26N6O/c1-17-8-10-18(11-9-17)26-23-22-19(5-4-6-20(22)31)27-24(28-23)30-15-13-29(14-16-30)21-7-2-3-12-25-21/h2-3,7-12H,4-6,13-16H2,1H3,(H,26,27,28)
InChIKeyLDACPRHWIIMFQV-UHFFFAOYSA-N
XLogP3.77
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 30315874) is 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2C(=O)CCC3)cc1.
What is the InChIKey of 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is LDACPRHWIIMFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-8-10-18(11-9-17)26-23-22-19(5-4-6-20(22)31)27-24(28-23)30-15-13-29(14-16-30)21-7-2-3-12-25-21/h2-3,7-12H,4-6,13-16H2,1H3,(H,26,27,28).
What are the key properties of 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 414.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30315874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).