3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one

C12H18N4O — CID 113411342

IUPAC3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1ncccn1)N1CCCC1
InChIInChI=1S/C12H18N4O/c17-12(16-8-1-2-9-16)4-7-13-10-11-14-5-3-6-15-11/h3,5-6,13H,1-2,4,7-10H2
InChIKeyCVIKNSYZPULCGH-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.58
Rot. Bonds5

About 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one

3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 113411342) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID113411342
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1ncccn1)N1CCCC1
InChIInChI=1S/C12H18N4O/c17-12(16-8-1-2-9-16)4-7-13-10-11-14-5-3-6-15-11/h3,5-6,13H,1-2,4,7-10H2
InChIKeyCVIKNSYZPULCGH-UHFFFAOYSA-N
XLogP0.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 55024779
1-piperidin-1-yl-3-(1,3-thiazol-4-ylmethylamino)propan-1-one
CID 112686333
3-[(5-hydroxy-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 79775943
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115577436
3-[(6-methyl-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411343
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 113225005
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-(1H-imidazol-5-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 112688781
3-[(1-methyltriazol-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62755577
1-piperidin-1-yl-3-(thiadiazol-4-ylmethylamino)propan-1-one
CID 115587369

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one (CID 113411342) is 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1ncccn1)N1CCCC1.
What is the InChIKey of 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CVIKNSYZPULCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c17-12(16-8-1-2-9-16)4-7-13-10-11-14-5-3-6-15-11/h3,5-6,13H,1-2,4,7-10H2.
What are the key properties of 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 234.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 113411342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).