7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C24H24F2N4O3 — CID 86301151

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(CCc4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H24F2N4O3/c1-29-21-15(12-28-23(27)16(21)10-9-14-7-5-4-6-8-14)13-30(24(29)31)22-19(25)17(32-2)11-18(33-3)20(22)26/h4-8,11-12H,9-10,13H2,1-3H3,(H2,27,28)
InChIKeyMWCZXXCQXJJXIT-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.32
Rot. Bonds6

About 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86301151) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86301151
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(CCc4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H24F2N4O3/c1-29-21-15(12-28-23(27)16(21)10-9-14-7-5-4-6-8-14)13-30(24(29)31)22-19(25)17(32-2)11-18(33-3)20(22)26/h4-8,11-12H,9-10,13H2,1-3H3,(H2,27,28)
InChIKeyMWCZXXCQXJJXIT-UHFFFAOYSA-N
XLogP4.32
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86301151) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(CCc4ccccc4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is MWCZXXCQXJJXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-29-21-15(12-28-23(27)16(21)10-9-14-7-5-4-6-8-14)13-30(24(29)31)22-19(25)17(32-2)11-18(33-3)20(22)26/h4-8,11-12H,9-10,13H2,1-3H3,(H2,27,28).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 454.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-(2-phenylethyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86301151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).