ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

C27H31N3O3 — CID 126619164

IUPACethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
SMILESCCOC(=O)CC(C)CN1CCc2nc(-c3ccc(OCc4ccccc4)cc3)ncc2C1
InChIInChI=1S/C27H31N3O3/c1-3-32-26(31)15-20(2)17-30-14-13-25-23(18-30)16-28-27(29-25)22-9-11-24(12-10-22)33-19-21-7-5-4-6-8-21/h4-12,16,20H,3,13-15,17-19H2,1-2H3
InChIKeyAEPXBYHOJWPPKA-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.67
Rot. Bonds9

About ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (PubChem CID 126619164) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
PubChem CID126619164
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nameethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
SMILESCCOC(=O)CC(C)CN1CCc2nc(-c3ccc(OCc4ccccc4)cc3)ncc2C1
InChIInChI=1S/C27H31N3O3/c1-3-32-26(31)15-20(2)17-30-14-13-25-23(18-30)16-28-27(29-25)22-9-11-24(12-10-22)33-19-21-7-5-4-6-8-21/h4-12,16,20H,3,13-15,17-19H2,1-2H3
InChIKeyAEPXBYHOJWPPKA-UHFFFAOYSA-N
XLogP4.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate with MolForge

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Related Compounds

3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618984
4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126619093
ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619181
ethyl 3-methyl-4-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butanoate
CID 126630231
3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropanoic acid
CID 126619111
ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126618690
3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618787
4-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-ol
CID 126618867
3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618953
6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 151823640
methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate
CID 126630221
(2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 175236454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The IUPAC name of ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (CID 126619164) is ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is CCOC(=O)CC(C)CN1CCc2nc(-c3ccc(OCc4ccccc4)cc3)ncc2C1.
What is the InChIKey of ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The InChIKey is AEPXBYHOJWPPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-32-26(31)15-20(2)17-30-14-13-25-23(18-30)16-28-27(29-25)22-9-11-24(12-10-22)33-19-21-7-5-4-6-8-21/h4-12,16,20H,3,13-15,17-19H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate has a molecular weight of 445.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is sourced from PubChem (CID 126619164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).