(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone

C21H20N4O3 — CID 74245915

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnc(-c3ccncc3)nc1)CC2
InChIInChI=1S/C21H20N4O3/c1-27-18-9-15-5-8-25(13-16(15)10-19(18)28-2)21(26)17-11-23-20(24-12-17)14-3-6-22-7-4-14/h3-4,6-7,9-12H,5,8,13H2,1-2H3
InChIKeyHGTOUYUTPSODGT-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.75
Rot. Bonds4

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone (PubChem CID 74245915) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
PubChem CID74245915
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnc(-c3ccncc3)nc1)CC2
InChIInChI=1S/C21H20N4O3/c1-27-18-9-15-5-8-25(13-16(15)10-19(18)28-2)21(26)17-11-23-20(24-12-17)14-3-6-22-7-4-14/h3-4,6-7,9-12H,5,8,13H2,1-2H3
InChIKeyHGTOUYUTPSODGT-UHFFFAOYSA-N
XLogP2.75
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-imidazol-1-yl-3-pyridinyl)methanone
CID 38210690
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109250522
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-phenoxy-4-pyridinyl)methanone
CID 56829222
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109160964

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone (CID 74245915) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cnc(-c3ccncc3)nc1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The InChIKey is HGTOUYUTPSODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-18-9-15-5-8-25(13-16(15)10-19(18)28-2)21(26)17-11-23-20(24-12-17)14-3-6-22-7-4-14/h3-4,6-7,9-12H,5,8,13H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone has a molecular weight of 376.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 74245915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).