2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one

C7H10IN3O — CID 147110571

IUPAC2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)I)nc(N)[nH]c1=O
InChIInChI=1S/C7H10IN3O/c1-3-5(4(2)8)10-7(9)11-6(3)12/h4H,1-2H3,(H3,9,10,11,12)
InChIKeyBMKQMAFTZZFAJV-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.16
Rot. Bonds1

About 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one

2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 147110571) has the molecular formula C7H10IN3O and a molecular weight of 279.08 g/mol. Its IUPAC name is 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID147110571
Molecular FormulaC7H10IN3O
Molecular Weight279.08 g/mol
Exact Mass278.99
IUPAC Name2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)I)nc(N)[nH]c1=O
InChIInChI=1S/C7H10IN3O/c1-3-5(4(2)8)10-7(9)11-6(3)12/h4H,1-2H3,(H3,9,10,11,12)
InChIKeyBMKQMAFTZZFAJV-UHFFFAOYSA-N
XLogP1.16
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one (CID 147110571) is 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one is Cc1c(C(C)I)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is BMKQMAFTZZFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3O/c1-3-5(4(2)8)10-7(9)11-6(3)12/h4H,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one?
2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 279.08 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-iodoethyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 147110571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).