N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine

C13H22IN3O2 — CID 116777004

IUPACN-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(C(C)(CC)OC)nc(COC)c1I
InChIInChI=1S/C13H22IN3O2/c1-6-13(3,19-5)12-16-9(8-18-4)10(14)11(17-12)15-7-2/h6-8H2,1-5H3,(H,15,16,17)
InChIKeyVCIKAXKAFSWJNL-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.93
Rot. Bonds7

About N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine

N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 116777004) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID116777004
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC NameN-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(C(C)(CC)OC)nc(COC)c1I
InChIInChI=1S/C13H22IN3O2/c1-6-13(3,19-5)12-16-9(8-18-4)10(14)11(17-12)15-7-2/h6-8H2,1-5H3,(H,15,16,17)
InChIKeyVCIKAXKAFSWJNL-UHFFFAOYSA-N
XLogP2.93
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine (CID 116777004) is N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine is CCNc1nc(C(C)(CC)OC)nc(COC)c1I.
What is the InChIKey of N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is VCIKAXKAFSWJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-6-13(3,19-5)12-16-9(8-18-4)10(14)11(17-12)15-7-2/h6-8H2,1-5H3,(H,15,16,17).
What are the key properties of N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine?
N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 379.24 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 116777004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).