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

C13H18N4S2 — CID 80818024

IUPAC6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccc(C)s2)nc(SC)n1
InChIInChI=1S/C13H18N4S2/c1-4-14-11-7-12(17-13(16-11)18-3)15-8-10-6-5-9(2)19-10/h5-7H,4,8H2,1-3H3,(H2,14,15,16,17)
InChIKeyISWYXMGIUUAKQI-UHFFFAOYSA-N
MW294.45 g/mol
LogP3.61
Rot. Bonds6

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

6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 80818024) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
PubChem CID80818024
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccc(C)s2)nc(SC)n1
InChIInChI=1S/C13H18N4S2/c1-4-14-11-7-12(17-13(16-11)18-3)15-8-10-6-5-9(2)19-10/h5-7H,4,8H2,1-3H3,(H2,14,15,16,17)
InChIKeyISWYXMGIUUAKQI-UHFFFAOYSA-N
XLogP3.61
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine (CID 80818024) is 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine is CCNc1cc(NCc2ccc(C)s2)nc(SC)n1.
What is the InChIKey of 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is ISWYXMGIUUAKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2/c1-4-14-11-7-12(17-13(16-11)18-3)15-8-10-6-5-9(2)19-10/h5-7H,4,8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine?
6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 294.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80818024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).