5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine

C9H13BrN4O2S — CID 86802893

IUPAC5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC2CCS(=O)(=O)C2)ncc1Br
InChIInChI=1S/C9H13BrN4O2S/c1-11-8-7(10)4-12-9(14-8)13-6-2-3-17(15,16)5-6/h4,6H,2-3,5H2,1H3,(H2,11,12,13,14)
InChIKeyFARKGBFWRBBEQD-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.88
Rot. Bonds3

About 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine

5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 86802893) has the molecular formula C9H13BrN4O2S and a molecular weight of 321.20 g/mol. Its IUPAC name is 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID86802893
Molecular FormulaC9H13BrN4O2S
Molecular Weight321.20 g/mol
Exact Mass319.99
IUPAC Name5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC2CCS(=O)(=O)C2)ncc1Br
InChIInChI=1S/C9H13BrN4O2S/c1-11-8-7(10)4-12-9(14-8)13-6-2-3-17(15,16)5-6/h4,6H,2-3,5H2,1H3,(H2,11,12,13,14)
InChIKeyFARKGBFWRBBEQD-UHFFFAOYSA-N
XLogP0.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine (CID 86802893) is 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine is CNc1nc(NC2CCS(=O)(=O)C2)ncc1Br.
What is the InChIKey of 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is FARKGBFWRBBEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2S/c1-11-8-7(10)4-12-9(14-8)13-6-2-3-17(15,16)5-6/h4,6H,2-3,5H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 321.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 86802893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).