2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid

C15H21N3O2 — CID 83181663

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N2CCC3CCCCC3C2)ncc1C(=O)O
InChIInChI=1S/C15H21N3O2/c1-10-13(14(19)20)8-16-15(17-10)18-7-6-11-4-2-3-5-12(11)9-18/h8,11-12H,2-7,9H2,1H3,(H,19,20)
InChIKeyPCOQGQUSKRTUGX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83181663) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID83181663
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N2CCC3CCCCC3C2)ncc1C(=O)O
InChIInChI=1S/C15H21N3O2/c1-10-13(14(19)20)8-16-15(17-10)18-7-6-11-4-2-3-5-12(11)9-18/h8,11-12H,2-7,9H2,1H3,(H,19,20)
InChIKeyPCOQGQUSKRTUGX-UHFFFAOYSA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-(Dimethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 826981
2-(Cyclohexylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66489782
2-Ethyl-4-methylpyrimidine-5-carboxylic acid
CID 52983504
2-[[(1R,2R)-2-ethylcyclohexyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 134839213
2-(Azepan-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 24277401
2-Piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 61701479
2-methyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid;(2R)-2-propylbicyclo[2.2.1]heptane
CID 144063031
4-Methyl-2-(piperidin-1-yl)pyrimidine-5-carboxylic acid
CID 16653120
4-Methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid
CID 16653151
4-Methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 20855179
4-(Difluoromethyl)-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 55127389
4-(Difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid
CID 55127436

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid (CID 83181663) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(N2CCC3CCCCC3C2)ncc1C(=O)O.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is PCOQGQUSKRTUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-13(14(19)20)8-16-15(17-10)18-7-6-11-4-2-3-5-12(11)9-18/h8,11-12H,2-7,9H2,1H3,(H,19,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).