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

C10H16N4O2S — CID 80789332

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C10H16N4O2S/c1-11-9-5-10(13-7-12-9)14(2)8-3-4-17(15,16)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,12,13)
InChIKeyKHYQBWSSWYZUMG-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.14
Rot. Bonds3

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

4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine (PubChem CID 80789332) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
PubChem CID80789332
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C10H16N4O2S/c1-11-9-5-10(13-7-12-9)14(2)8-3-4-17(15,16)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,12,13)
InChIKeyKHYQBWSSWYZUMG-UHFFFAOYSA-N
XLogP0.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine (CID 80789332) is 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine is CNc1cc(N(C)C2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is KHYQBWSSWYZUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-11-9-5-10(13-7-12-9)14(2)8-3-4-17(15,16)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,11,12,13).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N,6-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80789332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).