6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C21H26BrN3O3 — CID 90274925

IUPAC6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(Cc3ccccc3Br)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C21H26BrN3O3/c1-4-5-12-28-19-18-21(27)24(14(2)3)10-11-25(18)17(23-20(19)26)13-15-8-6-7-9-16(15)22/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyWFJWAUPQQIYGGK-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.64
Rot. Bonds7

About 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90274925) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90274925
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(Cc3ccccc3Br)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C21H26BrN3O3/c1-4-5-12-28-19-18-21(27)24(14(2)3)10-11-25(18)17(23-20(19)26)13-15-8-6-7-9-16(15)22/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyWFJWAUPQQIYGGK-UHFFFAOYSA-N
XLogP3.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90274925) is 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCCCOc1c2n(c(Cc3ccccc3Br)nc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is WFJWAUPQQIYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-4-5-12-28-19-18-21(27)24(14(2)3)10-11-25(18)17(23-20(19)26)13-15-8-6-7-9-16(15)22/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 448.36 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90274925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).