6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine

C16H21N3S — CID 80995681

IUPAC6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(N)c(C)c(SCc2cc(C)cc(C)c2)n1
InChIInChI=1S/C16H21N3S/c1-5-14-18-15(17)12(4)16(19-14)20-9-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H2,17,18,19)
InChIKeyDTGKDHKKGVBNAF-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.84
Rot. Bonds4

About 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine

6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine (PubChem CID 80995681) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine
PubChem CID80995681
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(N)c(C)c(SCc2cc(C)cc(C)c2)n1
InChIInChI=1S/C16H21N3S/c1-5-14-18-15(17)12(4)16(19-14)20-9-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H2,17,18,19)
InChIKeyDTGKDHKKGVBNAF-UHFFFAOYSA-N
XLogP3.84
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80995752
4-chloro-6-[(3,5-dimethylphenyl)methylsulfanyl]-5-methyl-2-propylpyrimidine
CID 80971056
6-tert-butylsulfanyl-2-ethyl-5-methylpyrimidin-4-amine
CID 80989878
2-[(3,5-dimethylphenyl)methyl]-5,6-dimethylpyrimidin-4-amine
CID 55096243
6-(3-bromophenyl)sulfanyl-2-ethyl-5-methylpyrimidin-4-amine
CID 80995348
6-(furan-2-ylmethylsulfanyl)-5-methyl-2-propylpyrimidin-4-amine
CID 80990415
4-[(3,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-2-amine
CID 103335268
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
3-bromo-2-[(3,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
CID 105368487
4-[(3,5-dimethylphenyl)methylsulfanyl]-6-propoxy-1,3,5-triazin-2-amine
CID 80888591
2-ethyl-6-(2-methoxy-4,6-dimethylphenyl)-5-methylpyrimidin-4-amine
CID 106681484
[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
CID 80514558

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine (CID 80995681) is 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine is CCc1nc(N)c(C)c(SCc2cc(C)cc(C)c2)n1.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is DTGKDHKKGVBNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-5-14-18-15(17)12(4)16(19-14)20-9-13-7-10(2)6-11(3)8-13/h6-8H,5,9H2,1-4H3,(H2,17,18,19).
What are the key properties of 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine?
6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 287.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80995681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).