3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione

C25H28N4O4 — CID 55827425

IUPAC3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2c1=O
InChIInChI=1S/C25H28N4O4/c1-4-29-24(32)20-10-9-19(15-21(20)26-25(29)33)23(31)28-13-11-27(12-14-28)22(30)18-7-5-17(6-8-18)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,33)
InChIKeyWPXMRBVDPDSPKK-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.43
Rot. Bonds4

About 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione

3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione (PubChem CID 55827425) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
PubChem CID55827425
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2c1=O
InChIInChI=1S/C25H28N4O4/c1-4-29-24(32)20-10-9-19(15-21(20)26-25(29)33)23(31)28-13-11-27(12-14-28)22(30)18-7-5-17(6-8-18)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,33)
InChIKeyWPXMRBVDPDSPKK-UHFFFAOYSA-N
XLogP2.43
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione (CID 55827425) is 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione is CCn1c(=O)[nH]c2cc(C(=O)N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2c1=O.
What is the InChIKey of 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione?
The InChIKey is WPXMRBVDPDSPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-29-24(32)20-10-9-19(15-21(20)26-25(29)33)23(31)28-13-11-27(12-14-28)22(30)18-7-5-17(6-8-18)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,33).
What are the key properties of 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione?
3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione has a molecular weight of 448.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 55827425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).