1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C18H20N4O3 — CID 172888807

IUPAC1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3nc(OC)cc(OC)n3)cc2C1
InChIInChI=1S/C18H20N4O3/c1-4-17(23)22-8-7-12-5-6-14(9-13(12)11-22)19-18-20-15(24-2)10-16(21-18)25-3/h4-6,9-10H,1,7-8,11H2,2-3H3,(H,19,20,21)
InChIKeyCALDJEVCWZQEGO-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.31
Rot. Bonds5

About 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 172888807) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID172888807
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3nc(OC)cc(OC)n3)cc2C1
InChIInChI=1S/C18H20N4O3/c1-4-17(23)22-8-7-12-5-6-14(9-13(12)11-22)19-18-20-15(24-2)10-16(21-18)25-3/h4-6,9-10H,1,7-8,11H2,2-3H3,(H,19,20,21)
InChIKeyCALDJEVCWZQEGO-UHFFFAOYSA-N
XLogP2.31
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110
1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
CID 166130038
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966
1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid
CID 174236253
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
(2S)-2-methoxy-N-(6-prop-2-enoyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)propanamide
CID 167976133
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
CID 166130003

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 172888807) is 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Nc3nc(OC)cc(OC)n3)cc2C1.
What is the InChIKey of 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is CALDJEVCWZQEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-17(23)22-8-7-12-5-6-14(9-13(12)11-22)19-18-20-15(24-2)10-16(21-18)25-3/h4-6,9-10H,1,7-8,11H2,2-3H3,(H,19,20,21).
What are the key properties of 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 340.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 172888807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).