5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine

C22H23Cl2N5O2 — CID 11102571

IUPAC5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2
InChIInChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28)
InChIKeyMIFNJMYYYNKTQX-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.11
Rot. Bonds5

About 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine

5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 11102571) has the molecular formula C22H23Cl2N5O2 and a molecular weight of 460.37 g/mol. Its IUPAC name is 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID11102571
Molecular FormulaC22H23Cl2N5O2
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2
InChIInChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28)
InChIKeyMIFNJMYYYNKTQX-UHFFFAOYSA-N
XLogP4.11
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine (CID 11102571) is 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine is COc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2.
What is the InChIKey of 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is MIFNJMYYYNKTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28).
What are the key properties of 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine?
5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 460.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11102571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).