4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one

C11H15IN4O — CID 136956405

IUPAC4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC23)c1I
InChIInChI=1S/C11H15IN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17)
InChIKeyBQNDHDPWELQAJP-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.02
Rot. Bonds2

About 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one

4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956405) has the molecular formula C11H15IN4O and a molecular weight of 346.17 g/mol. Its IUPAC name is 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136956405
Molecular FormulaC11H15IN4O
Molecular Weight346.17 g/mol
Exact Mass346.03
IUPAC Name4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC23)c1I
InChIInChI=1S/C11H15IN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17)
InChIKeyBQNDHDPWELQAJP-UHFFFAOYSA-N
XLogP1.02
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731506
5-iodo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780971
5-iodo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780978
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136780985
5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780993
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136781012
5-iodo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
5-iodo-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879298
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1H-pyrimidin-6-one
CID 136900916
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136900921
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-amino-1H-pyrimidin-6-one
CID 136900922
4-[(1-ethylpyrrolidin-2-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956010

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one (CID 136956405) is 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCN3CCCC23)c1I.
What is the InChIKey of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BQNDHDPWELQAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17).
What are the key properties of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 346.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).