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

C17H23N5O2 — CID 10991113

IUPAC5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2
InChIInChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)
InChIKeyCUCBSCJBDZZPNK-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.78
Rot. Bonds4

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

5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 10991113) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID10991113
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2
InChIInChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)
InChIKeyCUCBSCJBDZZPNK-UHFFFAOYSA-N
XLogP1.78
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine (CID 10991113) is 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine is COc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2.
What is the InChIKey of 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is CUCBSCJBDZZPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine?
5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 329.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10991113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).