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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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).