5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine

C13H14Br3N3OS — CID 102844042

IUPAC5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2cc(Br)c(Br)s2)nc(COC)c1Br
InChIInChI=1S/C13H14Br3N3OS/c1-3-4-17-13-10(15)8(6-20-2)18-12(19-13)9-5-7(14)11(16)21-9/h5H,3-4,6H2,1-2H3,(H,17,18,19)
InChIKeyCLTLISXEDZRBFO-UHFFFAOYSA-N
MW500.05 g/mol
LogP5.46
Rot. Bonds6

About 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine

5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine (PubChem CID 102844042) has the molecular formula C13H14Br3N3OS and a molecular weight of 500.05 g/mol. Its IUPAC name is 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
PubChem CID102844042
Molecular FormulaC13H14Br3N3OS
Molecular Weight500.05 g/mol
Exact Mass496.84
IUPAC Name5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2cc(Br)c(Br)s2)nc(COC)c1Br
InChIInChI=1S/C13H14Br3N3OS/c1-3-4-17-13-10(15)8(6-20-2)18-12(19-13)9-5-7(14)11(16)21-9/h5H,3-4,6H2,1-2H3,(H,17,18,19)
InChIKeyCLTLISXEDZRBFO-UHFFFAOYSA-N
XLogP5.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dibromothiophen-2-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 102844049
5-bromo-2-(2-bromophenyl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 66300779
5-bromo-2-(4,5-dibromothiophen-2-yl)-N-ethyl-6-(2-methylpropyl)pyrimidin-4-amine
CID 102844115
5-bromo-6-(methoxymethyl)-2-(2-methylphenyl)-N-propylpyrimidin-4-amine
CID 66298614
2-(4-bromothiophen-2-yl)-5-iodo-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 66301815
2-(4,5-dibromothiophen-2-yl)-N-propyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472651
5-bromo-2-(3-chloro-2-pyridinyl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 103445158
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-methylpyrimidin-4-amine
CID 102843910
2-(4,5-dibromothiophen-2-yl)-N,6-diethyl-5-iodopyrimidin-4-amine
CID 102844007
2-(4,5-dibromothiophen-2-yl)-6-ethyl-N,5-dimethylpyrimidin-4-amine
CID 102843905
5-bromo-2-(5-ethylthiophen-2-yl)-N,6-dipropylpyrimidin-4-amine
CID 66296335
5-bromo-2-(4-bromo-5-methylthiophen-2-yl)-6-cyclopropyl-N-propylpyrimidin-4-amine
CID 102844082

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine (CID 102844042) is 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine is CCCNc1nc(-c2cc(Br)c(Br)s2)nc(COC)c1Br.
What is the InChIKey of 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
The InChIKey is CLTLISXEDZRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3N3OS/c1-3-4-17-13-10(15)8(6-20-2)18-12(19-13)9-5-7(14)11(16)21-9/h5H,3-4,6H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine?
5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine has a molecular weight of 500.05 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,5-dibromothiophen-2-yl)-6-(methoxymethyl)-N-propylpyrimidin-4-amine is sourced from PubChem (CID 102844042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).