ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate

C23H25N5O3 — CID 155557746

IUPACethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)c1
InChIInChI=1S/C23H25N5O3/c1-4-31-23(29)16-6-5-7-17(11-16)27-21-19-13-28(9-8-20(19)25-14-26-21)18-10-15(2)22(30-3)24-12-18/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,25,26,27)
InChIKeyTVFSZIXTKGVBDL-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.67
Rot. Bonds6

About ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate

ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 155557746) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID155557746
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Nameethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)c1
InChIInChI=1S/C23H25N5O3/c1-4-31-23(29)16-6-5-7-17(11-16)27-21-19-13-28(9-8-20(19)25-14-26-21)18-10-15(2)22(30-3)24-12-18/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,25,26,27)
InChIKeyTVFSZIXTKGVBDL-UHFFFAOYSA-N
XLogP3.67
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

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CID 44426288
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CID 44426290
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CID 44426291
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CID 68035603
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CID 68035656
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CID 68035657
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate (CID 155557746) is ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)c1.
What is the InChIKey of ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is TVFSZIXTKGVBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-4-31-23(29)16-6-5-7-17(11-16)27-21-19-13-28(9-8-20(19)25-14-26-21)18-10-15(2)22(30-3)24-12-18/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 419.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 155557746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).