2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine

C22H23FN4O2 — CID 112924622

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
SMILESCOc1cc2c(cc1OC)CN(c1nc(C)cc(Nc3ccc(F)cc3)n1)CC2
InChIInChI=1S/C22H23FN4O2/c1-14-10-21(25-18-6-4-17(23)5-7-18)26-22(24-14)27-9-8-15-11-19(28-2)20(29-3)12-16(15)13-27/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,25,26)
InChIKeyJFLULNUCEOEMSG-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.25
Rot. Bonds5

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine (PubChem CID 112924622) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
PubChem CID112924622
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
SMILESCOc1cc2c(cc1OC)CN(c1nc(C)cc(Nc3ccc(F)cc3)n1)CC2
InChIInChI=1S/C22H23FN4O2/c1-14-10-21(25-18-6-4-17(23)5-7-18)26-22(24-14)27-9-8-15-11-19(28-2)20(29-3)12-16(15)13-27/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,25,26)
InChIKeyJFLULNUCEOEMSG-UHFFFAOYSA-N
XLogP4.25
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112924619
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 21101362
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112920457
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112920508
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 112863738
2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 134410157
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112923552
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 112918175
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine
CID 112920523
N-(4-fluorophenyl)-6-methyl-2-(2-methylpiperazin-1-yl)pyrimidin-4-amine;hydrochloride
CID 122624110
N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112958886

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine (CID 112924622) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine is COc1cc2c(cc1OC)CN(c1nc(C)cc(Nc3ccc(F)cc3)n1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
The InChIKey is JFLULNUCEOEMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-14-10-21(25-18-6-4-17(23)5-7-18)26-22(24-14)27-9-8-15-11-19(28-2)20(29-3)12-16(15)13-27/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine has a molecular weight of 394.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112924622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).