2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one

C23H19ClFN5O3 — CID 137053158

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(-c3cccc(N4CCOCC4)n3)nccc12
InChIInChI=1S/C23H19ClFN5O3/c24-16-12-14(4-5-17(16)25)33-13-19-28-21-15(23(31)29-19)6-7-26-22(21)18-2-1-3-20(27-18)30-8-10-32-11-9-30/h1-7,12H,8-11,13H2,(H,28,29,31)
InChIKeyWEMKUQRJIOJLJJ-UHFFFAOYSA-N
MW467.89 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053158) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137053158
Molecular FormulaC23H19ClFN5O3
Molecular Weight467.89 g/mol
Exact Mass467.12
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(-c3cccc(N4CCOCC4)n3)nccc12
InChIInChI=1S/C23H19ClFN5O3/c24-16-12-14(4-5-17(16)25)33-13-19-28-21-15(23(31)29-19)6-7-26-22(21)18-2-1-3-20(27-18)30-8-10-32-11-9-30/h1-7,12H,8-11,13H2,(H,28,29,31)
InChIKeyWEMKUQRJIOJLJJ-UHFFFAOYSA-N
XLogP3.59
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053158) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(-c3cccc(N4CCOCC4)n3)nccc12.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WEMKUQRJIOJLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c24-16-12-14(4-5-17(16)25)33-13-19-28-21-15(23(31)29-19)6-7-26-22(21)18-2-1-3-20(27-18)30-8-10-32-11-9-30/h1-7,12H,8-11,13H2,(H,28,29,31).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 467.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-(6-morpholin-4-yl-2-pyridinyl)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).