5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine

C10H15BrN4O2S — CID 91661721

IUPAC5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NCC2CCCS2(=O)=O)ncc1Br
InChIInChI=1S/C10H15BrN4O2S/c1-12-9-8(11)6-14-10(15-9)13-5-7-3-2-4-18(7,16)17/h6-7H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyKZHFZDMSVZUBMQ-UHFFFAOYSA-N
MW335.23 g/mol
LogP1.27
Rot. Bonds4

About 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine

5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 91661721) has the molecular formula C10H15BrN4O2S and a molecular weight of 335.23 g/mol. Its IUPAC name is 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID91661721
Molecular FormulaC10H15BrN4O2S
Molecular Weight335.23 g/mol
Exact Mass334.01
IUPAC Name5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NCC2CCCS2(=O)=O)ncc1Br
InChIInChI=1S/C10H15BrN4O2S/c1-12-9-8(11)6-14-10(15-9)13-5-7-3-2-4-18(7,16)17/h6-7H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyKZHFZDMSVZUBMQ-UHFFFAOYSA-N
XLogP1.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 51.27
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-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine (CID 91661721) is 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(NCC2CCCS2(=O)=O)ncc1Br.
What is the InChIKey of 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is KZHFZDMSVZUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O2S/c1-12-9-8(11)6-14-10(15-9)13-5-7-3-2-4-18(7,16)17/h6-7H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine?
5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 335.23 g/mol, XLogP of 1.27, 4 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-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 91661721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).