6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

C16H22N4S — CID 80826768

IUPAC6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccccc2CC)nc(SC)n1
InChIInChI=1S/C16H22N4S/c1-4-12-8-6-7-9-13(12)11-18-15-10-14(17-5-2)19-16(20-15)21-3/h6-10H,4-5,11H2,1-3H3,(H2,17,18,19,20)
InChIKeyJVDCHYLOXNJWIJ-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.80
Rot. Bonds7

About 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80826768) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80826768
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccccc2CC)nc(SC)n1
InChIInChI=1S/C16H22N4S/c1-4-12-8-6-7-9-13(12)11-18-15-10-14(17-5-2)19-16(20-15)21-3/h6-10H,4-5,11H2,1-3H3,(H2,17,18,19,20)
InChIKeyJVDCHYLOXNJWIJ-UHFFFAOYSA-N
XLogP3.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80784846
6-N-ethyl-4-N-[(3-methyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 114702224
6-N-ethyl-4-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771670
6-N-ethyl-4-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765455
N-[(2-fluorophenyl)methyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 154583347
4-N-[(2-ethylphenyl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80949951
6-N-ethyl-2-methylsulfanyl-4-N-(1,2-oxazol-3-ylmethyl)pyrimidine-4,6-diamine
CID 81174173
6-N-ethyl-2-methylsulfanyl-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80818024
6-chloro-N-[(2-fluorophenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 112724528
6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 80775330
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80773948
6-N-ethyl-2-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80790221

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (CID 80826768) is 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is CCNc1cc(NCc2ccccc2CC)nc(SC)n1.
What is the InChIKey of 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is JVDCHYLOXNJWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-4-12-8-6-7-9-13(12)11-18-15-10-14(17-5-2)19-16(20-15)21-3/h6-10H,4-5,11H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 302.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-[(2-ethylphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80826768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).