4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine

C25H25Cl2N5 — CID 129170208

IUPAC4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine
SMILESCCCN(CCC)c1nccc(Nc2cc3ccc(-c4c(Cl)cccc4Cl)cc3cn2)n1
InChIInChI=1S/C25H25Cl2N5/c1-3-12-32(13-4-2)25-28-11-10-22(31-25)30-23-15-17-8-9-18(14-19(17)16-29-23)24-20(26)6-5-7-21(24)27/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyQVDOLHVIHVFNIK-UHFFFAOYSA-N
MW466.42 g/mol
LogP7.37
Rot. Bonds8

About 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine

4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine (PubChem CID 129170208) has the molecular formula C25H25Cl2N5 and a molecular weight of 466.42 g/mol. Its IUPAC name is 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine
PubChem CID129170208
Molecular FormulaC25H25Cl2N5
Molecular Weight466.42 g/mol
Exact Mass465.15
IUPAC Name4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine
SMILESCCCN(CCC)c1nccc(Nc2cc3ccc(-c4c(Cl)cccc4Cl)cc3cn2)n1
InChIInChI=1S/C25H25Cl2N5/c1-3-12-32(13-4-2)25-28-11-10-22(31-25)30-23-15-17-8-9-18(14-19(17)16-29-23)24-20(26)6-5-7-21(24)27/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyQVDOLHVIHVFNIK-UHFFFAOYSA-N
XLogP7.37
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,6-dichlorophenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901361
4-N-(4-chlorophenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901298
4-N-(2,5-dimethylphenyl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901279
2-N,2-N-dipropyl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112901322
4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901347
4-N-prop-2-enyl-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112882540
N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 58829176
3-(2,6-dichlorophenyl)-7-(4-ethoxyanilino)-1-methyl-1,6-naphthyridin-2-one
CID 22124831
3-(2,6-dichlorophenyl)-7-[4-[3-(diethylamino)propoxy]anilino]-1-methyl-1,6-naphthyridin-2-one
CID 5328717
4-ethyl-N,N-dipropylpyrimidin-2-amine
CID 71106821
3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-ethyl-1,6-naphthyridin-2-one
CID 22124644
5-N-(5-chloro-2-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960958

Frequently Asked Questions

What is the IUPAC name of 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine (CID 129170208) is 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine is CCCN(CCC)c1nccc(Nc2cc3ccc(-c4c(Cl)cccc4Cl)cc3cn2)n1.
What is the InChIKey of 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine?
The InChIKey is QVDOLHVIHVFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5/c1-3-12-32(13-4-2)25-28-11-10-22(31-25)30-23-15-17-8-9-18(14-19(17)16-29-23)24-20(26)6-5-7-21(24)27/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine?
4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine has a molecular weight of 466.42 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-(2,6-dichlorophenyl)isoquinolin-3-yl]-2-N,2-N-dipropylpyrimidine-2,4-diamine is sourced from PubChem (CID 129170208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).