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

C26H33Cl2N3O3 — CID 90275047

IUPAC9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(CC3(c4ccc(Cl)c(Cl)c4)CCCC3)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C26H33Cl2N3O3/c1-4-5-14-34-23-22-25(33)30(17(2)3)12-13-31(22)21(29-24(23)32)16-26(10-6-7-11-26)18-8-9-19(27)20(28)15-18/h8-9,15,17H,4-7,10-14,16H2,1-3H3
InChIKeyYRWNOOFPDBOIJT-UHFFFAOYSA-N
MW506.47 g/mol
LogP5.65
Rot. Bonds8

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

9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90275047) has the molecular formula C26H33Cl2N3O3 and a molecular weight of 506.47 g/mol. Its IUPAC name is 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90275047
Molecular FormulaC26H33Cl2N3O3
Molecular Weight506.47 g/mol
Exact Mass505.19
IUPAC Name9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(CC3(c4ccc(Cl)c(Cl)c4)CCCC3)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C26H33Cl2N3O3/c1-4-5-14-34-23-22-25(33)30(17(2)3)12-13-31(22)21(29-24(23)32)16-26(10-6-7-11-26)18-8-9-19(27)20(28)15-18/h8-9,15,17H,4-7,10-14,16H2,1-3H3
InChIKeyYRWNOOFPDBOIJT-UHFFFAOYSA-N
XLogP5.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 55.65
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-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90275047) is 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCCCOc1c2n(c(CC3(c4ccc(Cl)c(Cl)c4)CCCC3)nc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is YRWNOOFPDBOIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O3/c1-4-5-14-34-23-22-25(33)30(17(2)3)12-13-31(22)21(29-24(23)32)16-26(10-6-7-11-26)18-8-9-19(27)20(28)15-18/h8-9,15,17H,4-7,10-14,16H2,1-3H3.
What are the key properties of 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 506.47 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90275047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).