4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine

C17H28N4 — CID 80776826

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(C)c(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C17H28N4/c1-3-9-18-17-19-11-13(2)16(20-17)21-10-8-14-6-4-5-7-15(14)12-21/h11,14-15H,3-10,12H2,1-2H3,(H,18,19,20)
InChIKeyHANFKKOFCSBUQD-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.62
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine (PubChem CID 80776826) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine
PubChem CID80776826
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(C)c(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C17H28N4/c1-3-9-18-17-19-11-13(2)16(20-17)21-10-8-14-6-4-5-7-15(14)12-21/h11,14-15H,3-10,12H2,1-2H3,(H,18,19,20)
InChIKeyHANFKKOFCSBUQD-UHFFFAOYSA-N
XLogP3.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine with MolForge

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Related Compounds

5-methyl-N-propyl-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-amine
CID 80810446
1-[5-methyl-2-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80824081
5-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-propylpyrimidin-2-amine
CID 80836484
5-methyl-4-piperidin-1-yl-N-propylpyrimidin-2-amine
CID 80764571
5-methyl-4-(4-propan-2-ylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80824205
4-(3-ethoxypiperidin-1-yl)-5-methyl-N-propylpyrimidin-2-amine
CID 80806455
5-methyl-N-propyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-amine
CID 80829879
5-methyl-N-propyl-4-(4-propylazepan-1-yl)pyrimidin-2-amine
CID 80823681
1-[1-[5-methyl-2-(propylamino)pyrimidin-4-yl]piperidin-4-yl]ethanol
CID 106839871
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 115563063
N-methyl-1-[5-methyl-2-(propylamino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 103198569
5-methyl-4-(2-methylpiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80767020

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine (CID 80776826) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine is CCCNc1ncc(C)c(N2CCC3CCCCC3C2)n1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine?
The InChIKey is HANFKKOFCSBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-3-9-18-17-19-11-13(2)16(20-17)21-10-8-14-6-4-5-7-15(14)12-21/h11,14-15H,3-10,12H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine has a molecular weight of 288.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-methyl-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80776826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).