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

C21H21FN4O2 — CID 112899619

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(Nc3ccccc3F)n1)CC2
InChIInChI=1S/C21H21FN4O2/c1-27-18-11-14-8-10-26(13-15(14)12-19(18)28-2)20-7-9-23-21(25-20)24-17-6-4-3-5-16(17)22/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,24,25)
InChIKeyCMULFFDUFVDREH-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.94
Rot. Bonds5

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

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine (PubChem CID 112899619) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
PubChem CID112899619
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(Nc3ccccc3F)n1)CC2
InChIInChI=1S/C21H21FN4O2/c1-27-18-11-14-8-10-26(13-15(14)12-19(18)28-2)20-7-9-23-21(25-20)24-17-6-4-3-5-16(17)22/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,24,25)
InChIKeyCMULFFDUFVDREH-UHFFFAOYSA-N
XLogP3.94
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-5-methyl-1,2-oxazol-3-amine
CID 112899634
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
N-(2,4-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112894310
3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112899630
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
N-(2,6-difluorophenyl)-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112863744
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 112894274
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112894284
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine (CID 112899619) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine is COc1cc2c(cc1OC)CN(c1ccnc(Nc3ccccc3F)n1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine?
The InChIKey is CMULFFDUFVDREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-27-18-11-14-8-10-26(13-15(14)12-19(18)28-2)20-7-9-23-21(25-20)24-17-6-4-3-5-16(17)22/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine has a molecular weight of 380.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 112899619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).