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

C24H22F2N4O3 — CID 86301152

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(/C=C/c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H22F2N4O3/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/h4-12H,13H2,1-3H3,(H2,27,28)/b10-9+
InChIKeyYKBROVXUBANFCS-MDZDMXLPSA-N
MW452.46 g/mol
LogP4.71
Rot. Bonds5

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86301152) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86301152
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(/C=C/c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C24H22F2N4O3/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/h4-12H,13H2,1-3H3,(H2,27,28)/b10-9+
InChIKeyYKBROVXUBANFCS-MDZDMXLPSA-N
XLogP4.71
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.71
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-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86301152) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(/C=C/c4ccccc4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is YKBROVXUBANFCS-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H22F2N4O3/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/h4-12H,13H2,1-3H3,(H2,27,28)/b10-9+.
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 452.46 g/mol, XLogP of 4.71, 5 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-[(E)-2-phenylethenyl]-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86301152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).