2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione

C18H18Cl2N4O3 — CID 25267259

IUPAC2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione
SMILESCCCCOc1nc(C)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C18H18Cl2N4O3/c1-3-4-7-27-18-21-10(2)14-15(23-18)24(17(26)16(25)22-14)9-11-5-6-12(19)13(20)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,22,25)
InChIKeyUTNWDFFGTFVTGW-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.32
Rot. Bonds6

About 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione

2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione (PubChem CID 25267259) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione
PubChem CID25267259
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Name2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione
SMILESCCCCOc1nc(C)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C18H18Cl2N4O3/c1-3-4-7-27-18-21-10(2)14-15(23-18)24(17(26)16(25)22-14)9-11-5-6-12(19)13(20)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,22,25)
InChIKeyUTNWDFFGTFVTGW-UHFFFAOYSA-N
XLogP3.32
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione?
The IUPAC name of 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione (CID 25267259) is 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione?
The canonical SMILES for 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione is CCCCOc1nc(C)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione?
The InChIKey is UTNWDFFGTFVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/c1-3-4-7-27-18-21-10(2)14-15(23-18)24(17(26)16(25)22-14)9-11-5-6-12(19)13(20)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,22,25).
What are the key properties of 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione?
2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione has a molecular weight of 409.27 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione is sourced from PubChem (CID 25267259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).