N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide

C21H28N4O — CID 59868727

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide
SMILESCc1nc(N2CCc3ccccc3C2)nc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H28N4O/c1-14-19(24-18(26)12-21(3,4)5)15(2)23-20(22-14)25-11-10-16-8-6-7-9-17(16)13-25/h6-9H,10-13H2,1-5H3,(H,24,26)
InChIKeyPWQDNLQJTIZBLA-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.03
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide (PubChem CID 59868727) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide
PubChem CID59868727
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide
SMILESCc1nc(N2CCc3ccccc3C2)nc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H28N4O/c1-14-19(24-18(26)12-21(3,4)5)15(2)23-20(22-14)25-11-10-16-8-6-7-9-17(16)13-25/h6-9H,10-13H2,1-5H3,(H,24,26)
InChIKeyPWQDNLQJTIZBLA-UHFFFAOYSA-N
XLogP4.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 68739807
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-amine
CID 59868746
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330561
N-[6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-methyl-2-pyrrolidin-1-yl-3-pyridinyl]-3,3-dimethylbutanamide
CID 66770244
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109330570
3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide
CID 59868801
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
CID 109330587
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 46507574

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide (CID 59868727) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide is Cc1nc(N2CCc3ccccc3C2)nc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide?
The InChIKey is PWQDNLQJTIZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-14-19(24-18(26)12-21(3,4)5)15(2)23-20(22-14)25-11-10-16-8-6-7-9-17(16)13-25/h6-9H,10-13H2,1-5H3,(H,24,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide has a molecular weight of 352.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 59868727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).