2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C14H18IN3OS — CID 66296435

IUPAC2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2cc(C)sc2C)nc(COC)c1I
InChIInChI=1S/C14H18IN3OS/c1-5-16-14-12(15)11(7-19-4)17-13(18-14)10-6-8(2)20-9(10)3/h6H,5,7H2,1-4H3,(H,16,17,18)
InChIKeyUIGCZJRVOIPZFN-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.00
Rot. Bonds5

About 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66296435) has the molecular formula C14H18IN3OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66296435
Molecular FormulaC14H18IN3OS
Molecular Weight403.29 g/mol
Exact Mass403.02
IUPAC Name2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(-c2cc(C)sc2C)nc(COC)c1I
InChIInChI=1S/C14H18IN3OS/c1-5-16-14-12(15)11(7-19-4)17-13(18-14)10-6-8(2)20-9(10)3/h6H,5,7H2,1-4H3,(H,16,17,18)
InChIKeyUIGCZJRVOIPZFN-UHFFFAOYSA-N
XLogP4.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.00
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 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 66296435) is 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is CCNc1nc(-c2cc(C)sc2C)nc(COC)c1I.
What is the InChIKey of 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is UIGCZJRVOIPZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3OS/c1-5-16-14-12(15)11(7-19-4)17-13(18-14)10-6-8(2)20-9(10)3/h6H,5,7H2,1-4H3,(H,16,17,18).
What are the key properties of 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 403.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66296435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).