4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C16H21N3O2 — CID 136975368

IUPAC4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCOc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H21N3O2/c1-12(2)16-18-14(11-15(20)19-16)17-9-6-10-21-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,17,18,19,20)
InChIKeyYYKFHRUTWASOHU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.77
Rot. Bonds7

About 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136975368) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136975368
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCCCOc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H21N3O2/c1-12(2)16-18-14(11-15(20)19-16)17-9-6-10-21-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,17,18,19,20)
InChIKeyYYKFHRUTWASOHU-UHFFFAOYSA-N
XLogP2.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136975368) is 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCCCOc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is YYKFHRUTWASOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)16-18-14(11-15(20)19-16)17-9-6-10-21-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136975368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).