2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide

C23H26N6O2 — CID 163291433

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C)n1)CN(C)CC2
InChIInChI=1S/C23H26N6O2/c1-14-6-4-5-7-18(14)26-22-17(21(24)30)12-25-23(28-22)27-19-10-16-13-29(2)9-8-15(16)11-20(19)31-3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyDKEHSCYSYLGSJI-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.37
Rot. Bonds6

About 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide (PubChem CID 163291433) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide
PubChem CID163291433
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C)n1)CN(C)CC2
InChIInChI=1S/C23H26N6O2/c1-14-6-4-5-7-18(14)26-22-17(21(24)30)12-25-23(28-22)27-19-10-16-13-29(2)9-8-15(16)11-20(19)31-3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyDKEHSCYSYLGSJI-UHFFFAOYSA-N
XLogP3.37
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide (CID 163291433) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is DKEHSCYSYLGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14-6-4-5-7-18(14)26-22-17(21(24)30)12-25-23(28-22)27-19-10-16-13-29(2)9-8-15(16)11-20(19)31-3/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 163291433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).