6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

C12H13BrN4S — CID 116796613

IUPAC6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C12H13BrN4S/c13-10-5-11(14)16-12(15-10)17(9-1-2-9)6-8-3-4-18-7-8/h3-5,7,9H,1-2,6H2,(H2,14,15,16)
InChIKeyVEEHFCWZOSPDAD-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.05
Rot. Bonds4

About 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 116796613) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID116796613
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C12H13BrN4S/c13-10-5-11(14)16-12(15-10)17(9-1-2-9)6-8-3-4-18-7-8/h3-5,7,9H,1-2,6H2,(H2,14,15,16)
InChIKeyVEEHFCWZOSPDAD-UHFFFAOYSA-N
XLogP3.05
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 61433428
2-N-cyclopropyl-4-methyl-2-N-(thiophen-3-ylmethyl)pyridine-2,5-diamine
CID 79173041
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N'-hydroxy-6-methylpyrimidine-4-carboximidamide
CID 136906520
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 61434094
4-N-cyclopropyl-4-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103325687
2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)quinoline-2,6-diamine
CID 61433950
2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 63231251
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
6-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 79243021
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
2-(2-aminoethyl)-5-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63785701

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 116796613) is 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is Nc1cc(Br)nc(N(Cc2ccsc2)C2CC2)n1.
What is the InChIKey of 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is VEEHFCWZOSPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c13-10-5-11(14)16-12(15-10)17(9-1-2-9)6-8-3-4-18-7-8/h3-5,7,9H,1-2,6H2,(H2,14,15,16).
What are the key properties of 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 325.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116796613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).