N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine

C12H15N3O2S — CID 4642400

IUPACN-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine
SMILESCOC(CNc1ncc(-c2cccs2)cn1)OC
InChIInChI=1S/C12H15N3O2S/c1-16-11(17-2)8-15-12-13-6-9(7-14-12)10-4-3-5-18-10/h3-7,11H,8H2,1-2H3,(H,13,14,15)
InChIKeyIYJWJNVIIJGKPN-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.24
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine

N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine (PubChem CID 4642400) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine
PubChem CID4642400
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine
SMILESCOC(CNc1ncc(-c2cccs2)cn1)OC
InChIInChI=1S/C12H15N3O2S/c1-16-11(17-2)8-15-12-13-6-9(7-14-12)10-4-3-5-18-10/h3-7,11H,8H2,1-2H3,(H,13,14,15)
InChIKeyIYJWJNVIIJGKPN-UHFFFAOYSA-N
XLogP2.24
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine (CID 4642400) is N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine is COC(CNc1ncc(-c2cccs2)cn1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine?
The InChIKey is IYJWJNVIIJGKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-11(17-2)8-15-12-13-6-9(7-14-12)10-4-3-5-18-10/h3-7,11H,8H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine?
N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine has a molecular weight of 265.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5-thiophen-2-ylpyrimidin-2-amine is sourced from PubChem (CID 4642400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).