4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one

C10H16IN3O2 — CID 136957599

IUPAC4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCCN(CCO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3O2/c1-2-3-4-14(5-6-15)9-8(11)10(16)13-7-12-9/h7,15H,2-6H2,1H3,(H,12,13,16)
InChIKeyADGDQGQCQUCBEY-UHFFFAOYSA-N
MW337.16 g/mol
LogP0.97
Rot. Bonds6

About 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957599) has the molecular formula C10H16IN3O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957599
Molecular FormulaC10H16IN3O2
Molecular Weight337.16 g/mol
Exact Mass337.03
IUPAC Name4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCCN(CCO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3O2/c1-2-3-4-14(5-6-15)9-8(11)10(16)13-7-12-9/h7,15H,2-6H2,1H3,(H,12,13,16)
InChIKeyADGDQGQCQUCBEY-UHFFFAOYSA-N
XLogP0.97
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 50.97
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-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957599) is 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCCCN(CCO)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ADGDQGQCQUCBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O2/c1-2-3-4-14(5-6-15)9-8(11)10(16)13-7-12-9/h7,15H,2-6H2,1H3,(H,12,13,16).
What are the key properties of 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 337.16 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).