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

C12H19IN2O2 — CID 136983253

IUPAC5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCC(OC)c1nc(C(C)C)c(I)c(=O)[nH]1
InChIInChI=1S/C12H19IN2O2/c1-5-6-8(17-4)11-14-10(7(2)3)9(13)12(16)15-11/h7-8H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyZYFFJFFRHGQDMS-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.99
Rot. Bonds5

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

5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136983253) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136983253
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Name5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCCCC(OC)c1nc(C(C)C)c(I)c(=O)[nH]1
InChIInChI=1S/C12H19IN2O2/c1-5-6-8(17-4)11-14-10(7(2)3)9(13)12(16)15-11/h7-8H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyZYFFJFFRHGQDMS-UHFFFAOYSA-N
XLogP2.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136983253) is 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one is CCCC(OC)c1nc(C(C)C)c(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZYFFJFFRHGQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O2/c1-5-6-8(17-4)11-14-10(7(2)3)9(13)12(16)15-11/h7-8H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one?
5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 350.20 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136983253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).