6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine

C10H15BrN4S — CID 116796124

IUPAC6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCC2CCCCS2)n1
InChIInChI=1S/C10H15BrN4S/c11-8-5-9(12)15-10(14-8)13-6-7-3-1-2-4-16-7/h5,7H,1-4,6H2,(H3,12,13,14,15)
InChIKeySWKDCDTWSJZYMA-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.52
Rot. Bonds3

About 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine

6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 116796124) has the molecular formula C10H15BrN4S and a molecular weight of 303.23 g/mol. Its IUPAC name is 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID116796124
Molecular FormulaC10H15BrN4S
Molecular Weight303.23 g/mol
Exact Mass302.02
IUPAC Name6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCC2CCCCS2)n1
InChIInChI=1S/C10H15BrN4S/c11-8-5-9(12)15-10(14-8)13-6-7-3-1-2-4-16-7/h5,7H,1-4,6H2,(H3,12,13,14,15)
InChIKeySWKDCDTWSJZYMA-UHFFFAOYSA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine (CID 116796124) is 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine is Nc1cc(Br)nc(NCC2CCCCS2)n1.
What is the InChIKey of 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is SWKDCDTWSJZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4S/c11-8-5-9(12)15-10(14-8)13-6-7-3-1-2-4-16-7/h5,7H,1-4,6H2,(H3,12,13,14,15).
What are the key properties of 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine?
6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 303.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-(thian-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116796124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).