6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine

C13H17ClN4S — CID 133412847

IUPAC6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESCCc1sc(C(C)Nc2cc(Cl)nc(N)n2)cc1C
InChIInChI=1S/C13H17ClN4S/c1-4-9-7(2)5-10(19-9)8(3)16-12-6-11(14)17-13(15)18-12/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18)
InChIKeyOENRVRKBJVNZGM-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.82
Rot. Bonds4

About 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine

6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 133412847) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID133412847
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESCCc1sc(C(C)Nc2cc(Cl)nc(N)n2)cc1C
InChIInChI=1S/C13H17ClN4S/c1-4-9-7(2)5-10(19-9)8(3)16-12-6-11(14)17-13(15)18-12/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18)
InChIKeyOENRVRKBJVNZGM-UHFFFAOYSA-N
XLogP3.82
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine (CID 133412847) is 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine is CCc1sc(C(C)Nc2cc(Cl)nc(N)n2)cc1C.
What is the InChIKey of 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is OENRVRKBJVNZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-4-9-7(2)5-10(19-9)8(3)16-12-6-11(14)17-13(15)18-12/h5-6,8H,4H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 296.83 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 133412847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).