6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine

C16H22N4S — CID 80767948

IUPAC6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2cccc(SC)c2)c1C(C)C
InChIInChI=1S/C16H22N4S/c1-5-17-15-14(11(2)3)16(19-10-18-15)20-12-7-6-8-13(9-12)21-4/h6-11H,5H2,1-4H3,(H2,17,18,19,20)
InChIKeyLMHFMBJXSUCBMR-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.50
Rot. Bonds6

About 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine

6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 80767948) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID80767948
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2cccc(SC)c2)c1C(C)C
InChIInChI=1S/C16H22N4S/c1-5-17-15-14(11(2)3)16(19-10-18-15)20-12-7-6-8-13(9-12)21-4/h6-11H,5H2,1-4H3,(H2,17,18,19,20)
InChIKeyLMHFMBJXSUCBMR-UHFFFAOYSA-N
XLogP4.50
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-ethyl-4-N-(3-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80755254
4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80737681
4-N-(3-bromo-5-methylphenyl)-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 107580873
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80767890
6-(3-bromophenyl)sulfanyl-N-ethyl-5-propan-2-ylpyrimidin-4-amine
CID 80889045
4-N-(3-chloro-2-methylphenyl)-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80738260
4-N-(4-bromo-2-methylphenyl)-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80748618
6-N-ethyl-4-N-(2-phenylethyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80772452
6-hydrazinyl-N-[3-(methoxymethyl)phenyl]-5-propan-2-ylpyrimidin-4-amine
CID 80901261
1-[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]amino]propan-2-ol
CID 80779051
N-ethyl-6-(2-fluorophenyl)sulfanyl-5-propan-2-ylpyrimidin-4-amine
CID 80884434
4-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80770662

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine (CID 80767948) is 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine is CCNc1ncnc(Nc2cccc(SC)c2)c1C(C)C.
What is the InChIKey of 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is LMHFMBJXSUCBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-5-17-15-14(11(2)3)16(19-10-18-15)20-12-7-6-8-13(9-12)21-4/h6-11H,5H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
6-N-ethyl-4-N-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 302.45 g/mol, XLogP of 4.50, 6 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-(3-methylsulfanylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 80767948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).