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

C21H20F2N4O2 — CID 112863744

IUPACN-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
SMILESCOc1cc2c(cc1OC)CN(c1cc(Nc3c(F)cccc3F)ncn1)CC2
InChIInChI=1S/C21H20F2N4O2/c1-28-17-8-13-6-7-27(11-14(13)9-18(17)29-2)20-10-19(24-12-25-20)26-21-15(22)4-3-5-16(21)23/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25,26)
InChIKeyPSGUTETXFJZIIZ-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.08
Rot. Bonds5

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

N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine (PubChem CID 112863744) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
PubChem CID112863744
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
SMILESCOc1cc2c(cc1OC)CN(c1cc(Nc3c(F)cccc3F)ncn1)CC2
InChIInChI=1S/C21H20F2N4O2/c1-28-17-8-13-6-7-27(11-14(13)9-18(17)29-2)20-10-19(24-12-25-20)26-21-15(22)4-3-5-16(21)23/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25,26)
InChIKeyPSGUTETXFJZIIZ-UHFFFAOYSA-N
XLogP4.08
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 112863738
N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112958886
N-cycloheptyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112863708
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 112858927
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112861254
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112860750
N-(2,6-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873908
4-N-(2,6-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866559
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 24694849
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine (CID 112863744) is N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine is COc1cc2c(cc1OC)CN(c1cc(Nc3c(F)cccc3F)ncn1)CC2.
What is the InChIKey of N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The InChIKey is PSGUTETXFJZIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-28-17-8-13-6-7-27(11-14(13)9-18(17)29-2)20-10-19(24-12-25-20)26-21-15(22)4-3-5-16(21)23/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine has a molecular weight of 398.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 112863744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).