2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine

C22H25N5O — CID 164612548

IUPAC2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(C)c(Nc3ccccc3)n1)CN(C)CC2
InChIInChI=1S/C22H25N5O/c1-15-13-23-22(26-21(15)24-18-7-5-4-6-8-18)25-19-11-17-14-27(2)10-9-16(17)12-20(19)28-3/h4-8,11-13H,9-10,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyMFXHCSDBVLZQNZ-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.27
Rot. Bonds5

About 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine

2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 164612548) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
PubChem CID164612548
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(C)c(Nc3ccccc3)n1)CN(C)CC2
InChIInChI=1S/C22H25N5O/c1-15-13-23-22(26-21(15)24-18-7-5-4-6-8-18)25-19-11-17-14-27(2)10-9-16(17)12-20(19)28-3/h4-8,11-13H,9-10,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyMFXHCSDBVLZQNZ-UHFFFAOYSA-N
XLogP4.27
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.27
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)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine (CID 164612548) is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-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)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(C)c(Nc3ccccc3)n1)CN(C)CC2.
What is the InChIKey of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is MFXHCSDBVLZQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-13-23-22(26-21(15)24-18-7-5-4-6-8-18)25-19-11-17-14-27(2)10-9-16(17)12-20(19)28-3/h4-8,11-13H,9-10,14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 375.48 g/mol, XLogP of 4.27, 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)-5-methyl-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 164612548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).