4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine

C14H17BrN4S — CID 80793975

IUPAC4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCNc1cc(N(C)Cc2cccc(Br)c2)nc(SC)n1
InChIInChI=1S/C14H17BrN4S/c1-16-12-8-13(18-14(17-12)20-3)19(2)9-10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3,(H,16,17,18)
InChIKeyWBXOPQSBQNYMFL-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.64
Rot. Bonds5

About 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80793975) has the molecular formula C14H17BrN4S and a molecular weight of 353.29 g/mol. Its IUPAC name is 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80793975
Molecular FormulaC14H17BrN4S
Molecular Weight353.29 g/mol
Exact Mass352.04
IUPAC Name4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCNc1cc(N(C)Cc2cccc(Br)c2)nc(SC)n1
InChIInChI=1S/C14H17BrN4S/c1-16-12-8-13(18-14(17-12)20-3)19(2)9-10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3,(H,16,17,18)
InChIKeyWBXOPQSBQNYMFL-UHFFFAOYSA-N
XLogP3.64
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(2-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80794329
4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-propylpyrimidine-4,6-diamine
CID 80942015
4-N,6-N-dimethyl-4-N-[(5-methylfuran-2-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80781028
4-N-[(3-bromophenyl)methyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80794547
[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266718
4-N-(2-methoxyethyl)-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80795314
6-hydrazinyl-N-methyl-2-methylsulfanyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 80906376
6-N-ethyl-4-N-methyl-2-methylsulfanyl-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80782018
2-cyclopropyl-4-N-[(3-fluorophenyl)methyl]-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80956101
4-N-(2,6-dibromophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 107604420
4-N-[(3-bromophenyl)methyl]-4-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771045
4-N-ethyl-6-N-methyl-4-N-[(6-methyl-2-pyridinyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80838856

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80793975) is 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine is CNc1cc(N(C)Cc2cccc(Br)c2)nc(SC)n1.
What is the InChIKey of 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is WBXOPQSBQNYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S/c1-16-12-8-13(18-14(17-12)20-3)19(2)9-10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3,(H,16,17,18).
What are the key properties of 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 353.29 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromophenyl)methyl]-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80793975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).