3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C16H21N5O2 — CID 56823440

IUPAC3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNCc1ccco1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H21N5O2/c22-15(4-7-17-13-14-3-1-12-23-14)20-8-10-21(11-9-20)16-18-5-2-6-19-16/h1-3,5-6,12,17H,4,7-11,13H2
InChIKeyRGGICDMLVKZUSD-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.90
Rot. Bonds6

About 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 56823440) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID56823440
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNCc1ccco1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H21N5O2/c22-15(4-7-17-13-14-3-1-12-23-14)20-8-10-21(11-9-20)16-18-5-2-6-19-16/h1-3,5-6,12,17H,4,7-11,13H2
InChIKeyRGGICDMLVKZUSD-UHFFFAOYSA-N
XLogP0.90
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
CID 119108490
N-(furan-2-ylmethyl)-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109097112
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
N-(furan-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254918
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]furan-2-carboxamide
CID 9243267
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205223
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
2-[[(R)-furan-2-yl(phenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8756296
N-ethyl-N'-(furan-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205123
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 56823440) is 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNCc1ccco1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is RGGICDMLVKZUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-15(4-7-17-13-14-3-1-12-23-14)20-8-10-21(11-9-20)16-18-5-2-6-19-16/h1-3,5-6,12,17H,4,7-11,13H2.
What are the key properties of 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 315.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 56823440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).