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

C21H25Cl2N3O3 — CID 90274891

IUPAC9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(Cc3cccc(Cl)c3Cl)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C21H25Cl2N3O3/c1-4-5-11-29-19-18-21(28)25(13(2)3)9-10-26(18)16(24-20(19)27)12-14-7-6-8-15(22)17(14)23/h6-8,13H,4-5,9-12H2,1-3H3
InChIKeyANZREOSKEXJELC-UHFFFAOYSA-N
MW438.36 g/mol
LogP4.18
Rot. Bonds7

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

9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90274891) has the molecular formula C21H25Cl2N3O3 and a molecular weight of 438.36 g/mol. Its IUPAC name is 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90274891
Molecular FormulaC21H25Cl2N3O3
Molecular Weight438.36 g/mol
Exact Mass437.13
IUPAC Name9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(Cc3cccc(Cl)c3Cl)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C21H25Cl2N3O3/c1-4-5-11-29-19-18-21(28)25(13(2)3)9-10-26(18)16(24-20(19)27)12-14-7-6-8-15(22)17(14)23/h6-8,13H,4-5,9-12H2,1-3H3
InChIKeyANZREOSKEXJELC-UHFFFAOYSA-N
XLogP4.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90274891) is 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCCCOc1c2n(c(Cc3cccc(Cl)c3Cl)nc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is ANZREOSKEXJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3/c1-4-5-11-29-19-18-21(28)25(13(2)3)9-10-26(18)16(24-20(19)27)12-14-7-6-8-15(22)17(14)23/h6-8,13H,4-5,9-12H2,1-3H3.
What are the key properties of 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 438.36 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90274891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).