4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H12IN3O — CID 136970734

IUPAC4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(c1nc[nH]c(=O)c1I)C1CC1
InChIInChI=1S/C9H12IN3O/c1-2-13(6-3-4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyFDOBIQVBKKIUQW-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.36
Rot. Bonds3

About 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970734) has the molecular formula C9H12IN3O and a molecular weight of 305.12 g/mol. Its IUPAC name is 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136970734
Molecular FormulaC9H12IN3O
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN(c1nc[nH]c(=O)c1I)C1CC1
InChIInChI=1S/C9H12IN3O/c1-2-13(6-3-4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyFDOBIQVBKKIUQW-UHFFFAOYSA-N
XLogP1.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.36
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 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136970734) is 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one is CCN(c1nc[nH]c(=O)c1I)C1CC1.
What is the InChIKey of 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is FDOBIQVBKKIUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O/c1-2-13(6-3-4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 305.12 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).