5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine

C12H15BrN4S — CID 80800414

IUPAC5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NC(C)c2ccc(C)s2)n1
InChIInChI=1S/C12H15BrN4S/c1-7-4-5-10(18-7)8(2)16-11-9(13)6-15-12(14-3)17-11/h4-6,8H,1-3H3,(H2,14,15,16,17)
InChIKeyDLKIJZOUVQYIRP-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.82
Rot. Bonds4

About 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine

5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 80800414) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID80800414
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NC(C)c2ccc(C)s2)n1
InChIInChI=1S/C12H15BrN4S/c1-7-4-5-10(18-7)8(2)16-11-9(13)6-15-12(14-3)17-11/h4-6,8H,1-3H3,(H2,14,15,16,17)
InChIKeyDLKIJZOUVQYIRP-UHFFFAOYSA-N
XLogP3.82
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80801316
5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80800412
5-bromo-4-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine
CID 103745877
5-bromo-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 54952971
5-bromo-2-hydrazinyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80906692
5-bromo-2-N-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 80770925
6-N-methyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyrazine-2,6-diamine
CID 80800505
5-chloro-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80801155
5-bromo-4-N-hexan-2-yl-2-N-methylpyrimidine-2,4-diamine
CID 80822744
5-bromo-2-N-methyl-4-N-(4-methylhexan-2-yl)pyrimidine-2,4-diamine
CID 80846989
3-[1-(5-methylthiophen-2-yl)ethylamino]pyrazine-2-carbonitrile
CID 62673071
5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80807318

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine (CID 80800414) is 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine is CNc1ncc(Br)c(NC(C)c2ccc(C)s2)n1.
What is the InChIKey of 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is DLKIJZOUVQYIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-7-4-5-10(18-7)8(2)16-11-9(13)6-15-12(14-3)17-11/h4-6,8H,1-3H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 327.25 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80800414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).