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

C21H20F2N4O2 — CID 112899633

IUPACN-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(Nc3ccc(F)c(F)c3)n1)CC2
InChIInChI=1S/C21H20F2N4O2/c1-28-18-9-13-6-8-27(12-14(13)10-19(18)29-2)20-5-7-24-21(26-20)25-15-3-4-16(22)17(23)11-15/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,24,25,26)
InChIKeyUEZYQTIKZVQRFT-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.08
Rot. Bonds5

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

N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine (PubChem CID 112899633) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
PubChem CID112899633
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(Nc3ccc(F)c(F)c3)n1)CC2
InChIInChI=1S/C21H20F2N4O2/c1-28-18-9-13-6-8-27(12-14(13)10-19(18)29-2)20-5-7-24-21(26-20)25-15-3-4-16(22)17(23)11-15/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,24,25,26)
InChIKeyUEZYQTIKZVQRFT-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

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
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-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-5-methyl-1,2-oxazol-3-amine
CID 112899634
N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112901714
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 112894274
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 112863738

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine (CID 112899633) is N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine is COc1cc2c(cc1OC)CN(c1ccnc(Nc3ccc(F)c(F)c3)n1)CC2.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
The InChIKey is UEZYQTIKZVQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-28-18-9-13-6-8-27(12-14(13)10-19(18)29-2)20-5-7-24-21(26-20)25-15-3-4-16(22)17(23)11-15/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-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-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 112899633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).