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

C11H17IN4O2 — CID 136781040

IUPAC4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC2CCCN2)c1I
InChIInChI=1S/C11H17IN4O2/c12-9-10(14-7-15-11(9)18)16(4-5-17)6-8-2-1-3-13-8/h7-8,13,17H,1-6H2,(H,14,15,18)
InChIKeyORRJVVVLESLJKN-UHFFFAOYSA-N
MW364.19 g/mol
LogP-0.07
Rot. Bonds5

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

4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136781040) has the molecular formula C11H17IN4O2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136781040
Molecular FormulaC11H17IN4O2
Molecular Weight364.19 g/mol
Exact Mass364.04
IUPAC Name4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC2CCCN2)c1I
InChIInChI=1S/C11H17IN4O2/c12-9-10(14-7-15-11(9)18)16(4-5-17)6-8-2-1-3-13-8/h7-8,13,17H,1-6H2,(H,14,15,18)
InChIKeyORRJVVVLESLJKN-UHFFFAOYSA-N
XLogP-0.07
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136781040) is 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CC2CCCN2)c1I.
What is the InChIKey of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ORRJVVVLESLJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O2/c12-9-10(14-7-15-11(9)18)16(4-5-17)6-8-2-1-3-13-8/h7-8,13,17H,1-6H2,(H,14,15,18).
What are the key properties of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 364.19 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136781040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).