N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine

C17H12Cl2F2N6 — CID 22060957

IUPACN,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine
SMILESFc1cnc(Cl)nc1Nc1ccc2c(c1)CN(c1nc(Cl)ncc1F)CC2
InChIInChI=1S/C17H12Cl2F2N6/c18-16-22-6-12(20)14(25-16)24-11-2-1-9-3-4-27(8-10(9)5-11)15-13(21)7-23-17(19)26-15/h1-2,5-7H,3-4,8H2,(H,22,24,25)
InChIKeyDAYAZECDPIYMSS-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.16
Rot. Bonds3

About N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine

N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 22060957) has the molecular formula C17H12Cl2F2N6 and a molecular weight of 409.23 g/mol. Its IUPAC name is N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID22060957
Molecular FormulaC17H12Cl2F2N6
Molecular Weight409.23 g/mol
Exact Mass408.05
IUPAC NameN,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine
SMILESFc1cnc(Cl)nc1Nc1ccc2c(c1)CN(c1nc(Cl)ncc1F)CC2
InChIInChI=1S/C17H12Cl2F2N6/c18-16-22-6-12(20)14(25-16)24-11-2-1-9-3-4-27(8-10(9)5-11)15-13(21)7-23-17(19)26-15/h1-2,5-7H,3-4,8H2,(H,22,24,25)
InChIKeyDAYAZECDPIYMSS-UHFFFAOYSA-N
XLogP4.16
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine with MolForge

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Related Compounds

N-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-2,3-dihydroindazol-6-amine
CID 87335669
2-chloro-5-fluoro-N-naphthalen-2-ylpyrimidin-4-amine
CID 79081850
2-chloro-5-fluoro-N-(3-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 79080415
N-(4-bromo-3-chlorophenyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 107614995
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034
N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-indazol-5-amine
CID 22060782
N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80926308
2-chloro-5-fluoro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 79080683
4-N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80762685
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione
CID 79081237
5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 145095496

Frequently Asked Questions

What is the IUPAC name of N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine (CID 22060957) is N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine is Fc1cnc(Cl)nc1Nc1ccc2c(c1)CN(c1nc(Cl)ncc1F)CC2.
What is the InChIKey of N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is DAYAZECDPIYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N6/c18-16-22-6-12(20)14(25-16)24-11-2-1-9-3-4-27(8-10(9)5-11)15-13(21)7-23-17(19)26-15/h1-2,5-7H,3-4,8H2,(H,22,24,25).
What are the key properties of N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine?
N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 409.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis(2-chloro-5-fluoropyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 22060957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).