6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine

C12H20N4OS — CID 80595360

IUPAC6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine
SMILESCCOc1ncnc(NCC2CCCCS2)c1N
InChIInChI=1S/C12H20N4OS/c1-2-17-12-10(13)11(15-8-16-12)14-7-9-5-3-4-6-18-9/h8-9H,2-7,13H2,1H3,(H,14,15,16)
InChIKeyKYPUVTGWCMJXJG-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.16
Rot. Bonds5

About 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine

6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine (PubChem CID 80595360) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine
PubChem CID80595360
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine
SMILESCCOc1ncnc(NCC2CCCCS2)c1N
InChIInChI=1S/C12H20N4OS/c1-2-17-12-10(13)11(15-8-16-12)14-7-9-5-3-4-6-18-9/h8-9H,2-7,13H2,1H3,(H,14,15,16)
InChIKeyKYPUVTGWCMJXJG-UHFFFAOYSA-N
XLogP2.16
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine (CID 80595360) is 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine is CCOc1ncnc(NCC2CCCCS2)c1N.
What is the InChIKey of 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine?
The InChIKey is KYPUVTGWCMJXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-17-12-10(13)11(15-8-16-12)14-7-9-5-3-4-6-18-9/h8-9H,2-7,13H2,1H3,(H,14,15,16).
What are the key properties of 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine?
6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine has a molecular weight of 268.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 80595360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).