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

C22H20F2N4O3 — CID 86300996

IUPAC7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C22H20F2N4O3/c1-27-19-13(10-26-21(25)16(19)12-7-5-4-6-8-12)11-28(22(27)29)20-17(23)14(30-2)9-15(31-3)18(20)24/h4-10H,11H2,1-3H3,(H2,25,26)
InChIKeyLTNBGNHAYQWWAD-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.20
Rot. Bonds4

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

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300996) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300996
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C22H20F2N4O3/c1-27-19-13(10-26-21(25)16(19)12-7-5-4-6-8-12)11-28(22(27)29)20-17(23)14(30-2)9-15(31-3)18(20)24/h4-10H,11H2,1-3H3,(H2,25,26)
InChIKeyLTNBGNHAYQWWAD-UHFFFAOYSA-N
XLogP4.20
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.20
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-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300996) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-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-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(-c4ccccc4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is LTNBGNHAYQWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-27-19-13(10-26-21(25)16(19)12-7-5-4-6-8-12)11-28(22(27)29)20-17(23)14(30-2)9-15(31-3)18(20)24/h4-10H,11H2,1-3H3,(H2,25,26).
What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-8-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 426.42 g/mol, XLogP of 4.20, 4 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-phenyl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).