4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C10H15IN4O — CID 136929467

IUPAC4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESNCCC1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H15IN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16)
InChIKeyVGYFYXBEHQUZGU-UHFFFAOYSA-N
MW334.16 g/mol
LogP0.55
Rot. Bonds3

About 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136929467) has the molecular formula C10H15IN4O and a molecular weight of 334.16 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136929467
Molecular FormulaC10H15IN4O
Molecular Weight334.16 g/mol
Exact Mass334.03
IUPAC Name4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESNCCC1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H15IN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16)
InChIKeyVGYFYXBEHQUZGU-UHFFFAOYSA-N
XLogP0.55
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956170
4-(3-amino-4-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136677208
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136689236
4-(5-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136689853
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
4-[cyclobutylmethyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136716230
5-iodo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731506
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758187
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136929467) is 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is NCCC1CCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VGYFYXBEHQUZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16).
What are the key properties of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 334.16 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136929467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).