4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine

C20H17ClF3N5 — CID 19147492

IUPAC4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClF3N5/c21-16-6-5-14(9-15(16)20(22,23)24)28-18-17(25)19(27-11-26-18)29-8-7-12-3-1-2-4-13(12)10-29/h1-6,9,11H,7-8,10,25H2,(H,26,27,28)
InChIKeyLDGXACONWWGWAD-UHFFFAOYSA-N
MW419.84 g/mol
LogP5.04
Rot. Bonds3

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine (PubChem CID 19147492) has the molecular formula C20H17ClF3N5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
PubChem CID19147492
Molecular FormulaC20H17ClF3N5
Molecular Weight419.84 g/mol
Exact Mass419.11
IUPAC Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClF3N5/c21-16-6-5-14(9-15(16)20(22,23)24)28-18-17(25)19(27-11-26-18)29-8-7-12-3-1-2-4-13(12)10-29/h1-6,9,11H,7-8,10,25H2,(H,26,27,28)
InChIKeyLDGXACONWWGWAD-UHFFFAOYSA-N
XLogP5.04
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-benzhydrylpiperazin-1-yl)-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139689
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
4-N-(3,4-dichlorophenyl)-6-(2,3-dihydroindol-1-yl)pyrimidine-4,5-diamine
CID 22543153
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22547247
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
4-N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22546792
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153044

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine (CID 19147492) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine is Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1N1CCc2ccccc2C1.
What is the InChIKey of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
The InChIKey is LDGXACONWWGWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5/c21-16-6-5-14(9-15(16)20(22,23)24)28-18-17(25)19(27-11-26-18)29-8-7-12-3-1-2-4-13(12)10-29/h1-6,9,11H,7-8,10,25H2,(H,26,27,28).
What are the key properties of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine has a molecular weight of 419.84 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).