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

C20H24N4O3 — CID 109341073

IUPAC[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(=O)N3CCCC3)ncn1)CC2
InChIInChI=1S/C20H24N4O3/c1-26-17-9-14-5-8-24(12-15(14)10-18(17)27-2)19-11-16(21-13-22-19)20(25)23-6-3-4-7-23/h9-11,13H,3-8,12H2,1-2H3
InChIKeyYDCKLFMXHRSLIH-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.29
Rot. Bonds4

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

[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109341073) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID109341073
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(=O)N3CCCC3)ncn1)CC2
InChIInChI=1S/C20H24N4O3/c1-26-17-9-14-5-8-24(12-15(14)10-18(17)27-2)19-11-16(21-13-22-19)20(25)23-6-3-4-7-23/h9-11,13H,3-8,12H2,1-2H3
InChIKeyYDCKLFMXHRSLIH-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204426
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112689
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109152150
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181844
[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182594
azepan-1-yl-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
CID 109160960
N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109342032
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyrimidine-4-carboxamide
CID 109338510
[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208109
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168489
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569

Frequently Asked Questions

What is the IUPAC name of [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 109341073) is [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is COc1cc2c(cc1OC)CN(c1cc(C(=O)N3CCCC3)ncn1)CC2.
What is the InChIKey of [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YDCKLFMXHRSLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-17-9-14-5-8-24(12-15(14)10-18(17)27-2)19-11-16(21-13-22-19)20(25)23-6-3-4-7-23/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 368.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109341073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).