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

C9H14N4O2S — CID 80788899

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCN(c1cc(N)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O2S/c1-13(7-2-3-16(14,15)5-7)9-4-8(10)11-6-12-9/h4,6-7H,2-3,5H2,1H3,(H2,10,11,12)
InChIKeyYKZNMVCJOMKTQL-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.32
Rot. Bonds2

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

4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (PubChem CID 80788899) 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)-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
PubChem CID80788899
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
SMILESCN(c1cc(N)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N4O2S/c1-13(7-2-3-16(14,15)5-7)9-4-8(10)11-6-12-9/h4,6-7H,2-3,5H2,1H3,(H2,10,11,12)
InChIKeyYKZNMVCJOMKTQL-UHFFFAOYSA-N
XLogP-0.32
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.32
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-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine (CID 80788899) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine is CN(c1cc(N)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is YKZNMVCJOMKTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-13(7-2-3-16(14,15)5-7)9-4-8(10)11-6-12-9/h4,6-7H,2-3,5H2,1H3,(H2,10,11,12).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 242.30 g/mol, XLogP of -0.32, 2 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-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80788899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).