2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one

C13H22N4O — CID 136975586

IUPAC2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCCCN2CCCC2)cc(=O)[nH]1
InChIInChI=1S/C13H22N4O/c1-2-11-15-12(10-13(18)16-11)14-6-5-9-17-7-3-4-8-17/h10H,2-9H2,1H3,(H2,14,15,16,18)
InChIKeyDAEWYRAIFJOFKG-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.23
Rot. Bonds6

About 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one

2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136975586) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
PubChem CID136975586
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCCCN2CCCC2)cc(=O)[nH]1
InChIInChI=1S/C13H22N4O/c1-2-11-15-12(10-13(18)16-11)14-6-5-9-17-7-3-4-8-17/h10H,2-9H2,1H3,(H2,14,15,16,18)
InChIKeyDAEWYRAIFJOFKG-UHFFFAOYSA-N
XLogP1.23
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136956622
2-ethyl-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882486
2-ethyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772464
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136974133
2-ethyl-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902417
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958362
2-ethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879297
2-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 137016321
2-ethyl-4-[4-[methyl(propan-2-yl)amino]butylamino]-1H-pyrimidin-6-one
CID 136975212
2-ethyl-4-[(1-propylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136974971
ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136959024

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one (CID 136975586) is 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one is CCc1nc(NCCCN2CCCC2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is DAEWYRAIFJOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-11-15-12(10-13(18)16-11)14-6-5-9-17-7-3-4-8-17/h10H,2-9H2,1H3,(H2,14,15,16,18).
What are the key properties of 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 250.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).