4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione

C15H13ClN4O4 — CID 154663192

IUPAC4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione
SMILESCOc1ccc(Cn2c(=O)c(=O)[nH]c3c(Cl)ncnc32)c(OC)c1
InChIInChI=1S/C15H13ClN4O4/c1-23-9-4-3-8(10(5-9)24-2)6-20-13-11(12(16)17-7-18-13)19-14(21)15(20)22/h3-5,7H,6H2,1-2H3,(H,19,21)
InChIKeyAJHALYFQKODCLA-UHFFFAOYSA-N
MW348.75 g/mol
LogP1.20
Rot. Bonds4

About 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione

4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione (PubChem CID 154663192) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione
PubChem CID154663192
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione
SMILESCOc1ccc(Cn2c(=O)c(=O)[nH]c3c(Cl)ncnc32)c(OC)c1
InChIInChI=1S/C15H13ClN4O4/c1-23-9-4-3-8(10(5-9)24-2)6-20-13-11(12(16)17-7-18-13)19-14(21)15(20)22/h3-5,7H,6H2,1-2H3,(H,19,21)
InChIKeyAJHALYFQKODCLA-UHFFFAOYSA-N
XLogP1.20
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[8-[(2,4-dimethoxyphenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154663232
4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine
CID 176729390
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2,3-dioxo-1H-pyrido[2,3-b]pyrazin-4-yl)methyl]benzamide
CID 46283236
3-[(2,4-dimethoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 56771696
3-[(2,4-dimethoxyphenyl)methyl]-7-(hydroxymethyl)-1H-quinazoline-2,4-dione
CID 170981715
7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-1,8-naphthyridin-4-one
CID 171795802
1-(6-chloropyridazin-3-yl)-3-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 174222572
3-chloro-1-[(2,4-dimethoxyphenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione
CID 174236060
7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 70886661
3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione;3,4-dichlorofuran-2,5-dione;(2,4-dimethoxyphenyl)methanamine
CID 159124791
3,4-dichloro-1-[(2,4-dimethoxyphenyl)methoxy]pyridin-2-one
CID 162343397

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione (CID 154663192) is 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione is COc1ccc(Cn2c(=O)c(=O)[nH]c3c(Cl)ncnc32)c(OC)c1.
What is the InChIKey of 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione?
The InChIKey is AJHALYFQKODCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c1-23-9-4-3-8(10(5-9)24-2)6-20-13-11(12(16)17-7-18-13)19-14(21)15(20)22/h3-5,7H,6H2,1-2H3,(H,19,21).
What are the key properties of 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione?
4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione has a molecular weight of 348.75 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 154663192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).