4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C25H27N5O2 — CID 30316343

IUPAC4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2C(=O)CCC3)cc1
InChIInChI=1S/C25H27N5O2/c1-32-20-12-10-18(11-13-20)26-24-23-21(8-5-9-22(23)31)27-25(28-24)30-16-14-29(15-17-30)19-6-3-2-4-7-19/h2-4,6-7,10-13H,5,8-9,14-17H2,1H3,(H,26,27,28)
InChIKeyDDEHUEAWOKTKNX-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.07
Rot. Bonds5

About 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30316343) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30316343
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2C(=O)CCC3)cc1
InChIInChI=1S/C25H27N5O2/c1-32-20-12-10-18(11-13-20)26-24-23-21(8-5-9-22(23)31)27-25(28-24)30-16-14-29(15-17-30)19-6-3-2-4-7-19/h2-4,6-7,10-13H,5,8-9,14-17H2,1H3,(H,26,27,28)
InChIKeyDDEHUEAWOKTKNX-UHFFFAOYSA-N
XLogP4.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 30316343) is 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2C(=O)CCC3)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is DDEHUEAWOKTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-32-20-12-10-18(11-13-20)26-24-23-21(8-5-9-22(23)31)27-25(28-24)30-16-14-29(15-17-30)19-6-3-2-4-7-19/h2-4,6-7,10-13H,5,8-9,14-17H2,1H3,(H,26,27,28).
What are the key properties of 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 429.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30316343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).