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

C12H19BrN4S — CID 114072574

IUPAC5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCC2(C)CCCS2)c1Br
InChIInChI=1S/C12H19BrN4S/c1-3-14-10-9(13)11(17-8-16-10)15-7-12(2)5-4-6-18-12/h8H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyVWYLIXVZMZYAAR-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.37
Rot. Bonds5

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

5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 114072574) has the molecular formula C12H19BrN4S and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine
PubChem CID114072574
Molecular FormulaC12H19BrN4S
Molecular Weight331.28 g/mol
Exact Mass330.05
IUPAC Name5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCC2(C)CCCS2)c1Br
InChIInChI=1S/C12H19BrN4S/c1-3-14-10-9(13)11(17-8-16-10)15-7-12(2)5-4-6-18-12/h8H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyVWYLIXVZMZYAAR-UHFFFAOYSA-N
XLogP3.37
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydrazinyl-N-[(2-methylthiolan-2-yl)methyl]-5-propan-2-ylpyrimidin-4-amine
CID 80927117
7-methyl-N-[(2-methylthiolan-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 102686600
5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine
CID 80736906
5-bromo-3-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine
CID 103582588
4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80852928
3,6-dimethyl-N-[(2-methylthiolan-2-yl)methyl]pyrazin-2-amine
CID 80725115
5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine
CID 115774245
5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
CID 80708827
5-fluoro-N-[(2-methylthiolan-2-yl)methyl]pyrimidin-2-amine
CID 115750262
N-[(2-methylthiolan-2-yl)methyl]thieno[3,2-c]pyridin-4-amine
CID 80527912
2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718971
2,5-dimethyl-4-N-[(2-methylthiolan-2-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80853489

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine (CID 114072574) is 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine is CCNc1ncnc(NCC2(C)CCCS2)c1Br.
What is the InChIKey of 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is VWYLIXVZMZYAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4S/c1-3-14-10-9(13)11(17-8-16-10)15-7-12(2)5-4-6-18-12/h8H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine?
5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 331.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-N-ethyl-4-N-[(2-methylthiolan-2-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114072574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).