methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate

C18H21N3O4 — CID 167882627

IUPACmethyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1ccnc(N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C18H21N3O4/c1-23-15-8-12-5-7-21(11-13(12)9-16(15)24-2)18-19-6-4-14(20-18)10-17(22)25-3/h4,6,8-9H,5,7,10-11H2,1-3H3
InChIKeyZMBKCXMUFBJFKA-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate

methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate (PubChem CID 167882627) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
PubChem CID167882627
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1ccnc(N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C18H21N3O4/c1-23-15-8-12-5-7-21(11-13(12)9-16(15)24-2)18-19-6-4-14(20-18)10-17(22)25-3/h4,6,8-9H,5,7,10-11H2,1-3H3
InChIKeyZMBKCXMUFBJFKA-UHFFFAOYSA-N
XLogP1.77
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetate
CID 142712818
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296958
N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
CID 109311171
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
2-(4-ethylpyrimidin-2-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 118447852
1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 25158236
6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60543739
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208109
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204426
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168489
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 4967934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate (CID 167882627) is methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate is COC(=O)Cc1ccnc(N2CCc3cc(OC)c(OC)cc3C2)n1.
What is the InChIKey of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate?
The InChIKey is ZMBKCXMUFBJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-23-15-8-12-5-7-21(11-13(12)9-16(15)24-2)18-19-6-4-14(20-18)10-17(22)25-3/h4,6,8-9H,5,7,10-11H2,1-3H3.
What are the key properties of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate?
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate has a molecular weight of 343.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate is sourced from PubChem (CID 167882627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).