2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine

C12H15BrN4S — CID 133382673

IUPAC2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(N(C)Cc2ccc(Br)s2)n1
InChIInChI=1S/C12H15BrN4S/c1-16(2)11-6-7-14-12(15-11)17(3)8-9-4-5-10(13)18-9/h4-7H,8H2,1-3H3
InChIKeyCKOKBDDWGCFCKQ-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.00
Rot. Bonds4

About 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine

2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine (PubChem CID 133382673) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
PubChem CID133382673
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(N(C)Cc2ccc(Br)s2)n1
InChIInChI=1S/C12H15BrN4S/c1-16(2)11-6-7-14-12(15-11)17(3)8-9-4-5-10(13)18-9/h4-7H,8H2,1-3H3
InChIKeyCKOKBDDWGCFCKQ-UHFFFAOYSA-N
XLogP3.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine (CID 133382673) is 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine is CN(C)c1ccnc(N(C)Cc2ccc(Br)s2)n1.
What is the InChIKey of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine?
The InChIKey is CKOKBDDWGCFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-16(2)11-6-7-14-12(15-11)17(3)8-9-4-5-10(13)18-9/h4-7H,8H2,1-3H3.
What are the key properties of 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine?
2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine has a molecular weight of 327.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-2-yl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 133382673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).