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

C12H14Br2N4S — CID 80837168

IUPAC5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCc2ccc(Br)s2)n1
InChIInChI=1S/C12H14Br2N4S/c1-2-5-15-12-17-7-9(13)11(18-12)16-6-8-3-4-10(14)19-8/h3-4,7H,2,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyYYLAUXYIKBFPRI-UHFFFAOYSA-N
MW406.15 g/mol
LogP4.50
Rot. Bonds6

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

5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80837168) has the molecular formula C12H14Br2N4S and a molecular weight of 406.15 g/mol. Its IUPAC name is 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
PubChem CID80837168
Molecular FormulaC12H14Br2N4S
Molecular Weight406.15 g/mol
Exact Mass403.93
IUPAC Name5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCc2ccc(Br)s2)n1
InChIInChI=1S/C12H14Br2N4S/c1-2-5-15-12-17-7-9(13)11(18-12)16-6-8-3-4-10(14)19-8/h3-4,7H,2,5-6H2,1H3,(H2,15,16,17,18)
InChIKeyYYLAUXYIKBFPRI-UHFFFAOYSA-N
XLogP4.50
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.15
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80911404
4-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 106043042
6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
CID 114785336
2-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80836555
5-bromo-4-N-tert-butyl-2-N-propylpyrimidine-2,4-diamine
CID 80768856
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-2-N-propyl-4-N-(1,3-thiazol-4-ylmethyl)pyrimidine-2,4-diamine
CID 80845683
6-N-[(5-bromothiophen-2-yl)methyl]-3,5-dichloro-2-N-propylpyridine-2,6-diamine
CID 102758506
5-bromo-2-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 80907879
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-bromo-2-N-ethyl-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 80807441
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80913534

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (CID 80837168) is 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(NCc2ccc(Br)s2)n1.
What is the InChIKey of 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is YYLAUXYIKBFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4S/c1-2-5-15-12-17-7-9(13)11(18-12)16-6-8-3-4-10(14)19-8/h3-4,7H,2,5-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 406.15 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80837168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).