4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one

C19H20ClFN4O3 — CID 62705998

IUPAC4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one
SMILESCCC(COC)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21
InChIInChI=1S/C19H20ClFN4O3/c1-5-11(8-27-3)25-18-17(24-10(2)19(25)26)16(22-9-23-18)12-6-14(21)15(28-4)7-13(12)20/h6-7,9,11H,5,8H2,1-4H3
InChIKeyRVOWIUNAJDIOCU-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.56
Rot. Bonds6

About 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one

4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one (PubChem CID 62705998) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one
PubChem CID62705998
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one
SMILESCCC(COC)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21
InChIInChI=1S/C19H20ClFN4O3/c1-5-11(8-27-3)25-18-17(24-10(2)19(25)26)16(22-9-23-18)12-6-14(21)15(28-4)7-13(12)20/h6-7,9,11H,5,8H2,1-4H3
InChIKeyRVOWIUNAJDIOCU-UHFFFAOYSA-N
XLogP3.56
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one?
The IUPAC name of 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one (CID 62705998) is 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one is CCC(COC)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21.
What is the InChIKey of 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one?
The InChIKey is RVOWIUNAJDIOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-5-11(8-27-3)25-18-17(24-10(2)19(25)26)16(22-9-23-18)12-6-14(21)15(28-4)7-13(12)20/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one?
4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one has a molecular weight of 406.85 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-methoxybutan-2-yl)-6-methylpteridin-7-one is sourced from PubChem (CID 62705998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).