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

C21H23N5O — CID 19147525

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
SMILESCCOc1ccccc1Nc1ncnc(N2CCc3ccccc3C2)c1N
InChIInChI=1S/C21H23N5O/c1-2-27-18-10-6-5-9-17(18)25-20-19(22)21(24-14-23-20)26-12-11-15-7-3-4-8-16(15)13-26/h3-10,14H,2,11-13,22H2,1H3,(H,23,24,25)
InChIKeyYZVJBEUPJDPKKY-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.76
Rot. Bonds5

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

6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine (PubChem CID 19147525) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
PubChem CID19147525
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
SMILESCCOc1ccccc1Nc1ncnc(N2CCc3ccccc3C2)c1N
InChIInChI=1S/C21H23N5O/c1-2-27-18-10-6-5-9-17(18)25-20-19(22)21(24-14-23-20)26-12-11-15-7-3-4-8-16(15)13-26/h3-10,14H,2,11-13,22H2,1H3,(H,23,24,25)
InChIKeyYZVJBEUPJDPKKY-UHFFFAOYSA-N
XLogP3.76
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139028
6-N-(2-ethoxyphenyl)-4-N-(4-methylpiperazin-1-yl)pyrimidine-4,5,6-triamine
CID 19144132
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
6-(2,3-dihydroindol-1-yl)-4-N-(2-methoxyphenyl)pyrimidine-4,5-diamine
CID 22543245
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22547247
6-(benzotriazol-1-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19154249
4-N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137683
4-N-(2-ethoxyphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545702
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544049

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine (CID 19147525) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine is CCOc1ccccc1Nc1ncnc(N2CCc3ccccc3C2)c1N.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine?
The InChIKey is YZVJBEUPJDPKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-27-18-10-6-5-9-17(18)25-20-19(22)21(24-14-23-20)26-12-11-15-7-3-4-8-16(15)13-26/h3-10,14H,2,11-13,22H2,1H3,(H,23,24,25).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine has a molecular weight of 361.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19147525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).