4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine

C13H22N4O2S — CID 81046838

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1cc(NCC2CCCS2(=O)=O)nc(C(C)C)n1
InChIInChI=1S/C13H22N4O2S/c1-9(2)13-16-11(14-3)7-12(17-13)15-8-10-5-4-6-20(10,18)19/h7,9-10H,4-6,8H2,1-3H3,(H2,14,15,16,17)
InChIKeyGFFGPABSXWOQQQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.63
Rot. Bonds5

About 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine

4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 81046838) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
PubChem CID81046838
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1cc(NCC2CCCS2(=O)=O)nc(C(C)C)n1
InChIInChI=1S/C13H22N4O2S/c1-9(2)13-16-11(14-3)7-12(17-13)15-8-10-5-4-6-20(10,18)19/h7,9-10H,4-6,8H2,1-3H3,(H2,14,15,16,17)
InChIKeyGFFGPABSXWOQQQ-UHFFFAOYSA-N
XLogP1.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.63
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-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine (CID 81046838) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine is CNc1cc(NCC2CCCS2(=O)=O)nc(C(C)C)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is GFFGPABSXWOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)13-16-11(14-3)7-12(17-13)15-8-10-5-4-6-20(10,18)19/h7,9-10H,4-6,8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.63, 5 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-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 81046838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).