4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136827307

IUPAC4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCO)C2CCC2)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-7-14-11(9)17)15(5-2-6-16)8-3-1-4-8/h7-8,16H,1-6H2,(H,13,14,17)
InChIKeyJSQJVPBEVPWZPI-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.12
Rot. Bonds5

About 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136827307) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136827307
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCCO)C2CCC2)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-7-14-11(9)17)15(5-2-6-16)8-3-1-4-8/h7-8,16H,1-6H2,(H,13,14,17)
InChIKeyJSQJVPBEVPWZPI-UHFFFAOYSA-N
XLogP1.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136827307) is 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCCO)C2CCC2)c1I.
What is the InChIKey of 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JSQJVPBEVPWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-9-10(13-7-14-11(9)17)15(5-2-6-16)8-3-1-4-8/h7-8,16H,1-6H2,(H,13,14,17).
What are the key properties of 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136827307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).