3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C12H19N3O — CID 82168031

IUPAC3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCC(N)Cn1c(C)nc2c(c1=O)CCC2
InChIInChI=1S/C12H19N3O/c1-3-9(13)7-15-8(2)14-11-6-4-5-10(11)12(15)16/h9H,3-7,13H2,1-2H3
InChIKeySMGHMKONDUMXAZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.78
Rot. Bonds3

About 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 82168031) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID82168031
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCC(N)Cn1c(C)nc2c(c1=O)CCC2
InChIInChI=1S/C12H19N3O/c1-3-9(13)7-15-8(2)14-11-6-4-5-10(11)12(15)16/h9H,3-7,13H2,1-2H3
InChIKeySMGHMKONDUMXAZ-UHFFFAOYSA-N
XLogP0.78
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H-Pyrimidin-4-one, 2,3-pentamethyleno-5,6-trimethyleno
CID 523979
13-Methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
CID 12485604
2-(2-Aminobutan-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136103425
8,13-Dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
CID 13258455
2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
CID 135633080
2-Butyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136062402
2-(Aminomethyl)-6,7-dihydro-5H-cyclopenta[D]pyrimidin-4-OL
CID 136103112
5-Butyl-2,3-diethyl-6-methylpyrimidin-4-one
CID 144396284
4-butyl-5-ethyl-2-[3-(methylamino)pentyl]-1H-pyrimidin-6-one
CID 144503914
Ethane;2-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 144917815
Ethane;2-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 144917830
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
CID 7747984

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 82168031) is 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCC(N)Cn1c(C)nc2c(c1=O)CCC2.
What is the InChIKey of 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is SMGHMKONDUMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-9(13)7-15-8(2)14-11-6-4-5-10(11)12(15)16/h9H,3-7,13H2,1-2H3.
What are the key properties of 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 221.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 82168031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).