4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine

C10H12BrN5S — CID 80852044

IUPAC4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(NCc2sccc2Br)nc(N)n1
InChIInChI=1S/C10H12BrN5S/c1-13-8-4-9(16-10(12)15-8)14-5-7-6(11)2-3-17-7/h2-4H,5H2,1H3,(H4,12,13,14,15,16)
InChIKeyIBQPJVCUABROTM-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.54
Rot. Bonds4

About 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine

4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 80852044) has the molecular formula C10H12BrN5S and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
PubChem CID80852044
Molecular FormulaC10H12BrN5S
Molecular Weight314.21 g/mol
Exact Mass313.00
IUPAC Name4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(NCc2sccc2Br)nc(N)n1
InChIInChI=1S/C10H12BrN5S/c1-13-8-4-9(16-10(12)15-8)14-5-7-6(11)2-3-17-7/h2-4H,5H2,1H3,(H4,12,13,14,15,16)
InChIKeyIBQPJVCUABROTM-UHFFFAOYSA-N
XLogP2.54
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80851890
6-N-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 80774344
2-N-[(3-bromothiophen-2-yl)methyl]-6-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 112746298
4-N-[(3-ethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80855130
2-N-[(3-bromothiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652753
N-[(3-bromothiophen-2-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114476013
4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976445
4-N-ethyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80769889
2-[(3-bromothiophen-2-yl)methylamino]-6-chloropyridine-4-carbonitrile
CID 83076266
2-cyclopropyl-6-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80958956
N-[(3-bromothiophen-2-yl)methyl]-5-chloropyridin-2-amine
CID 79035166
5-bromo-N-[(3-bromothiophen-2-yl)methyl]pyridin-2-amine
CID 78999146

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine (CID 80852044) is 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine is CNc1cc(NCc2sccc2Br)nc(N)n1.
What is the InChIKey of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is IBQPJVCUABROTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5S/c1-13-8-4-9(16-10(12)15-8)14-5-7-6(11)2-3-17-7/h2-4H,5H2,1H3,(H4,12,13,14,15,16).
What are the key properties of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine?
4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 314.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80852044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).