4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine

C9H14N4O2S — CID 80786320

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C9H14N4O2S/c1-10-8-4-9(12-6-11-8)13-7-2-3-16(14,15)5-7/h4,6-7H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyLSFBJDWQIUQWAC-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.12
Rot. Bonds3

About 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80786320) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID80786320
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C9H14N4O2S/c1-10-8-4-9(12-6-11-8)13-7-2-3-16(14,15)5-7/h4,6-7H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyLSFBJDWQIUQWAC-UHFFFAOYSA-N
XLogP0.12
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine (CID 80786320) is 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is LSFBJDWQIUQWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-10-8-4-9(12-6-11-8)13-7-2-3-16(14,15)5-7/h4,6-7H,2-3,5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 242.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80786320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).