1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione

C24H28N4O3 — CID 6617126

IUPAC1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
SMILESCCn1c(=O)n(CC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)c(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-4-26-21-8-6-5-7-20(21)23(30)28(24(26)31)16-22(29)25-13-14-27(18(3)15-25)19-11-9-17(2)10-12-19/h5-12,18H,4,13-16H2,1-3H3
InChIKeyRSMZDYMMHFZKAJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.23
Rot. Bonds4

About 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione

1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione (PubChem CID 6617126) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
PubChem CID6617126
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
SMILESCCn1c(=O)n(CC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)c(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-4-26-21-8-6-5-7-20(21)23(30)28(24(26)31)16-22(29)25-13-14-27(18(3)15-25)19-11-9-17(2)10-12-19/h5-12,18H,4,13-16H2,1-3H3
InChIKeyRSMZDYMMHFZKAJ-UHFFFAOYSA-N
XLogP2.23
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione?
The IUPAC name of 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione (CID 6617126) is 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione?
The canonical SMILES for 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione is CCn1c(=O)n(CC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)c(=O)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione?
The InChIKey is RSMZDYMMHFZKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-26-21-8-6-5-7-20(21)23(30)28(24(26)31)16-22(29)25-13-14-27(18(3)15-25)19-11-9-17(2)10-12-19/h5-12,18H,4,13-16H2,1-3H3.
What are the key properties of 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione?
1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione has a molecular weight of 420.51 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione is sourced from PubChem (CID 6617126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).