4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C13H23N3O2 — CID 136786676

IUPAC4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCCCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-10(2)13-15-11(9-12(17)16-13)14-7-5-4-6-8-18-3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyBDHFTKINUNIBED-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.12
Rot. Bonds8

About 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136786676) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136786676
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCCCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-10(2)13-15-11(9-12(17)16-13)14-7-5-4-6-8-18-3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyBDHFTKINUNIBED-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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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136786676) is 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one is COCCCCCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is BDHFTKINUNIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)13-15-11(9-12(17)16-13)14-7-5-4-6-8-18-3/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(5-methoxypentylamino)-2-propan-2-yl-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 4-(5-methoxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).