4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine

C12H15BrN4S — CID 107541784

IUPAC4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
SMILESCc1cc(CN)nc(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C12H15BrN4S/c1-8-3-10(5-14)16-12(15-8)17(2)6-9-4-11(13)18-7-9/h3-4,7H,5-6,14H2,1-2H3
InChIKeyQDKWSRNSBOZPNB-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.70
Rot. Bonds4

About 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine

4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine (PubChem CID 107541784) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
PubChem CID107541784
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
SMILESCc1cc(CN)nc(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C12H15BrN4S/c1-8-3-10(5-14)16-12(15-8)17(2)6-9-4-11(13)18-7-9/h3-4,7H,5-6,14H2,1-2H3
InChIKeyQDKWSRNSBOZPNB-UHFFFAOYSA-N
XLogP2.70
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine (CID 107541784) is 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine is Cc1cc(CN)nc(N(C)Cc2csc(Br)c2)n1.
What is the InChIKey of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine?
The InChIKey is QDKWSRNSBOZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-8-3-10(5-14)16-12(15-8)17(2)6-9-4-11(13)18-7-9/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine?
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine has a molecular weight of 327.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 107541784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).