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

C22H27N3O2 — CID 24930232

IUPACmethyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3cnc(C4CCCCC4)nc3C2)c1
InChIInChI=1S/C22H27N3O2/c1-27-22(26)18-9-5-6-16(12-18)14-25-11-10-19-13-23-21(24-20(19)15-25)17-7-3-2-4-8-17/h5-6,9,12-13,17H,2-4,7-8,10-11,14-15H2,1H3
InChIKeyBOVVIBLLRHKGLQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.87
Rot. Bonds4

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

methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate (PubChem CID 24930232) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate
PubChem CID24930232
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3cnc(C4CCCCC4)nc3C2)c1
InChIInChI=1S/C22H27N3O2/c1-27-22(26)18-9-5-6-16(12-18)14-25-11-10-19-13-23-21(24-20(19)15-25)17-7-3-2-4-8-17/h5-6,9,12-13,17H,2-4,7-8,10-11,14-15H2,1H3
InChIKeyBOVVIBLLRHKGLQ-UHFFFAOYSA-N
XLogP3.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate
CID 24930235
2-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930292
7-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931513
2-cyclohexyl-7-[(1-methylindol-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930610
1-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549841
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
2-cyclohexyl-7-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930526
2-cyclohexyl-6-[(2,6-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929003
2-cyclopropyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931636
7-[(6-chloro-3-pyridinyl)methyl]-2-cyclopropyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931195
1-[(2R)-2-[6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549252
1-[(3R)-3-[6-[(3-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92548939

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate (CID 24930232) is methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate is COC(=O)c1cccc(CN2CCc3cnc(C4CCCCC4)nc3C2)c1.
What is the InChIKey of methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate?
The InChIKey is BOVVIBLLRHKGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-27-22(26)18-9-5-6-16(12-18)14-25-11-10-19-13-23-21(24-20(19)15-25)17-7-3-2-4-8-17/h5-6,9,12-13,17H,2-4,7-8,10-11,14-15H2,1H3.
What are the key properties of methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate?
methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate has a molecular weight of 365.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclohexyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]benzoate is sourced from PubChem (CID 24930232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).