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

C23H22F2N4O3 — CID 86300711

IUPAC7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(Cc4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C23H22F2N4O3/c1-28-20-14(11-27-22(26)15(20)9-13-7-5-4-6-8-13)12-29(23(28)30)21-18(24)16(31-2)10-17(32-3)19(21)25/h4-8,10-11H,9,12H2,1-3H3,(H2,26,27)
InChIKeyMRZKEVZACCCOPD-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.13
Rot. Bonds5

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

7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 86300711) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID86300711
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(N)c(Cc4ccccc4)c3N(C)C2=O)c1F
InChIInChI=1S/C23H22F2N4O3/c1-28-20-14(11-27-22(26)15(20)9-13-7-5-4-6-8-13)12-29(23(28)30)21-18(24)16(31-2)10-17(32-3)19(21)25/h4-8,10-11H,9,12H2,1-3H3,(H2,26,27)
InChIKeyMRZKEVZACCCOPD-UHFFFAOYSA-N
XLogP4.13
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one (CID 86300711) is 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(Cc4ccccc4)c3N(C)C2=O)c1F.
What is the InChIKey of 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is MRZKEVZACCCOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-28-20-14(11-27-22(26)15(20)9-13-7-5-4-6-8-13)12-29(23(28)30)21-18(24)16(31-2)10-17(32-3)19(21)25/h4-8,10-11H,9,12H2,1-3H3,(H2,26,27).
What are the key properties of 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 440.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-benzyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 86300711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).