4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine

C20H20ClN5 — CID 22547247

IUPAC4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(N2CCc3ccccc3C2)c1N
InChIInChI=1S/C20H20ClN5/c1-13-6-7-16(21)10-17(13)25-19-18(22)20(24-12-23-19)26-9-8-14-4-2-3-5-15(14)11-26/h2-7,10,12H,8-9,11,22H2,1H3,(H,23,24,25)
InChIKeyNTMAIUXAFWUGLQ-UHFFFAOYSA-N
MW365.87 g/mol
LogP4.33
Rot. Bonds3

About 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine

4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine (PubChem CID 22547247) has the molecular formula C20H20ClN5 and a molecular weight of 365.87 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
PubChem CID22547247
Molecular FormulaC20H20ClN5
Molecular Weight365.87 g/mol
Exact Mass365.14
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(N2CCc3ccccc3C2)c1N
InChIInChI=1S/C20H20ClN5/c1-13-6-7-16(21)10-17(13)25-19-18(22)20(24-12-23-19)26-9-8-14-4-2-3-5-15(14)11-26/h2-7,10,12H,8-9,11,22H2,1H3,(H,23,24,25)
InChIKeyNTMAIUXAFWUGLQ-UHFFFAOYSA-N
XLogP4.33
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19147525
4-N-(5-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)pyrimidine-4,5-diamine
CID 22547240
4-N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22546983
4-N-(5-chloro-2-methylphenyl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 22547243
4-N-(2,5-dichlorophenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137305
N-(5-chloro-2-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953161
4-N-(2,5-dimethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22546979
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 19147492

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine (CID 22547247) is 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine is Cc1ccc(Cl)cc1Nc1ncnc(N2CCc3ccccc3C2)c1N.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
The InChIKey is NTMAIUXAFWUGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5/c1-13-6-7-16(21)10-17(13)25-19-18(22)20(24-12-23-19)26-9-8-14-4-2-3-5-15(14)11-26/h2-7,10,12H,8-9,11,22H2,1H3,(H,23,24,25).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine?
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine has a molecular weight of 365.87 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22547247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).