2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine

C21H23N5O — CID 164621011

IUPAC2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1nccc(Nc3ccccc3)n1)CN(C)CC2
InChIInChI=1S/C21H23N5O/c1-26-11-9-15-13-19(27-2)18(12-16(15)14-26)24-21-22-10-8-20(25-21)23-17-6-4-3-5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyNPZAYXKNNDUTTA-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.96
Rot. Bonds5

About 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine

2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 164621011) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine
PubChem CID164621011
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1nccc(Nc3ccccc3)n1)CN(C)CC2
InChIInChI=1S/C21H23N5O/c1-26-11-9-15-13-19(27-2)18(12-16(15)14-26)24-21-22-10-8-20(25-21)23-17-6-4-3-5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,22,23,24,25)
InChIKeyNPZAYXKNNDUTTA-UHFFFAOYSA-N
XLogP3.96
TPSA62.31 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 ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine (CID 164621011) is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine is COc1cc2c(cc1Nc1nccc(Nc3ccccc3)n1)CN(C)CC2.
What is the InChIKey of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is NPZAYXKNNDUTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-26-11-9-15-13-19(27-2)18(12-16(15)14-26)24-21-22-10-8-20(25-21)23-17-6-4-3-5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine?
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 361.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 164621011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).