4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine

C10H16N4O2S — CID 80789043

IUPAC4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)CC2)nc(N)n1
InChIInChI=1S/C10H16N4O2S/c1-7-6-9(14-10(11)12-7)13-8-2-4-17(15,16)5-3-8/h6,8H,2-5H2,1H3,(H3,11,12,13,14)
InChIKeyBTSAJBROQJYYDT-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.36
Rot. Bonds2

About 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine

4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 80789043) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID80789043
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC2CCS(=O)(=O)CC2)nc(N)n1
InChIInChI=1S/C10H16N4O2S/c1-7-6-9(14-10(11)12-7)13-8-2-4-17(15,16)5-3-8/h6,8H,2-5H2,1H3,(H3,11,12,13,14)
InChIKeyBTSAJBROQJYYDT-UHFFFAOYSA-N
XLogP0.36
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.36
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-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine (CID 80789043) is 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(NC2CCS(=O)(=O)CC2)nc(N)n1.
What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is BTSAJBROQJYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-7-6-9(14-10(11)12-7)13-8-2-4-17(15,16)5-3-8/h6,8H,2-5H2,1H3,(H3,11,12,13,14).
What are the key properties of 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).