4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine

C11H13BrN4S — CID 80836890

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(N)c(C)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H13BrN4S/c1-6-10(13)15-7(2)16-11(6)14-4-9-3-8(12)5-17-9/h3,5H,4H2,1-2H3,(H3,13,14,15,16)
InChIKeyAVSZGKMZIWLGBG-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.11
Rot. Bonds3

About 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine

4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80836890) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
PubChem CID80836890
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(N)c(C)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H13BrN4S/c1-6-10(13)15-7(2)16-11(6)14-4-9-3-8(12)5-17-9/h3,5H,4H2,1-2H3,(H3,13,14,15,16)
InChIKeyAVSZGKMZIWLGBG-UHFFFAOYSA-N
XLogP3.11
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 81007260
3-N-[(4-bromothiophen-2-yl)methyl]quinoxaline-2,3-diamine
CID 102984548
2-N-[(4-bromothiophen-2-yl)methyl]-6-chloropyridine-2,3-diamine
CID 115474210
N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 65168951
3-N-[(4-bromothiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66277551
N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethylpyridin-2-amine
CID 115750528
4-N-[(4-fluorophenyl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80777941
5-amino-6-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carbonitrile
CID 103468530
5-N-[(4-bromothiophen-2-yl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103378654
N-[(4-bromothiophen-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 60965281
2,5-dimethyl-4-N-[(6-methyl-2-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 80822600
4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80837442

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine (CID 80836890) is 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine is Cc1nc(N)c(C)c(NCc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is AVSZGKMZIWLGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-6-10(13)15-7(2)16-11(6)14-4-9-3-8(12)5-17-9/h3,5H,4H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 313.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80836890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).