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

C13H23N3O2 — CID 136976642

IUPAC2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one
SMILESCCCOCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-4-7-18-8-5-6-14-11-9-12(17)16-13(15-11)10(2)3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyFONRNOUZJWRYSR-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.12
Rot. Bonds8

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

2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136976642) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one
PubChem CID136976642
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one
SMILESCCCOCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-4-7-18-8-5-6-14-11-9-12(17)16-13(15-11)10(2)3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyFONRNOUZJWRYSR-UHFFFAOYSA-N
XLogP2.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.12
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

4-[3-(2-methylpropoxy)propylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136764967
2-methyl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one
CID 136957026
4-(3-phenoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975368
4-[2-(2-methylpropoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016699
4-(2-cyclopropylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976147
4-(2-methylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974229
tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136900907
4-[(4-ethylcyclohexyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974289
4-(2-cyclohexylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974200
4-(2-methoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136820290
4-[2-[cyclopropyl(methyl)amino]ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975550
4-(2,3-dimethylbutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016485

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one (CID 136976642) is 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one is CCCOCCCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is FONRNOUZJWRYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-7-18-8-5-6-14-11-9-12(17)16-13(15-11)10(2)3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).