4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C9H13BrIN3O — CID 136971962

IUPAC4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCBr)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13BrIN3O/c1-6(2)14(4-3-10)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyGZQBAOLIRKYFFW-UHFFFAOYSA-N
MW386.03 g/mol
LogP1.98
Rot. Bonds4

About 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971962) has the molecular formula C9H13BrIN3O and a molecular weight of 386.03 g/mol. Its IUPAC name is 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971962
Molecular FormulaC9H13BrIN3O
Molecular Weight386.03 g/mol
Exact Mass384.93
IUPAC Name4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCBr)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13BrIN3O/c1-6(2)14(4-3-10)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyGZQBAOLIRKYFFW-UHFFFAOYSA-N
XLogP1.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.03
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971962) is 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)N(CCBr)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GZQBAOLIRKYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrIN3O/c1-6(2)14(4-3-10)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 386.03 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).