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

C22H28ClN3O3 — CID 90290080

IUPAC9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(Cc3ccc(Cl)cc3C)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C22H28ClN3O3/c1-5-6-11-29-20-19-22(28)25(14(2)3)9-10-26(19)18(24-21(20)27)13-16-7-8-17(23)12-15(16)4/h7-8,12,14H,5-6,9-11,13H2,1-4H3
InChIKeyIMQJMBIKAHQTJY-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.84
Rot. Bonds7

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

9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90290080) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90290080
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(Cc3ccc(Cl)cc3C)nc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C22H28ClN3O3/c1-5-6-11-29-20-19-22(28)25(14(2)3)9-10-26(19)18(24-21(20)27)13-16-7-8-17(23)12-15(16)4/h7-8,12,14H,5-6,9-11,13H2,1-4H3
InChIKeyIMQJMBIKAHQTJY-UHFFFAOYSA-N
XLogP3.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.84
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-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90290080) is 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCCCOc1c2n(c(Cc3ccc(Cl)cc3C)nc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is IMQJMBIKAHQTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-5-6-11-29-20-19-22(28)25(14(2)3)9-10-26(19)18(24-21(20)27)13-16-7-8-17(23)12-15(16)4/h7-8,12,14H,5-6,9-11,13H2,1-4H3.
What are the key properties of 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 417.94 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-[(4-chloro-2-methylphenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90290080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).