4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one

C20H20ClFN4O3 — CID 62706160

IUPAC4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one
SMILESCOCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21
InChIInChI=1S/C20H20ClFN4O3/c1-10-20(27)26(15(8-28-2)11-4-5-11)19-18(25-10)17(23-9-24-19)12-6-14(22)16(29-3)7-13(12)21/h6-7,9,11,15H,4-5,8H2,1-3H3
InChIKeyQOFUEIJYWQQFJE-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.56
Rot. Bonds6

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

4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one (PubChem CID 62706160) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one
PubChem CID62706160
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one
SMILESCOCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ncnc21
InChIInChI=1S/C20H20ClFN4O3/c1-10-20(27)26(15(8-28-2)11-4-5-11)19-18(25-10)17(23-9-24-19)12-6-14(22)16(29-3)7-13(12)21/h6-7,9,11,15H,4-5,8H2,1-3H3
InChIKeyQOFUEIJYWQQFJE-UHFFFAOYSA-N
XLogP3.56
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
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-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one?
The IUPAC name of 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one (CID 62706160) is 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one is COCC(C1CC1)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-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one?
The InChIKey is QOFUEIJYWQQFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-10-20(27)26(15(8-28-2)11-4-5-11)19-18(25-10)17(23-9-24-19)12-6-14(22)16(29-3)7-13(12)21/h6-7,9,11,15H,4-5,8H2,1-3H3.
What are the key properties of 4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one?
4-(2-chloro-5-fluoro-4-methoxyphenyl)-8-(1-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one has a molecular weight of 418.86 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-cyclopropyl-2-methoxyethyl)-6-methylpteridin-7-one is sourced from PubChem (CID 62706160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).