4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine

C11H18N4O2S — CID 80822733

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(N)c(C)c(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N4O2S/c1-7-10(12)14-8(2)15-11(7)13-5-9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeyYDHTWUCPJRFXFJ-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.52
Rot. Bonds3

About 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80822733) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
PubChem CID80822733
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(N)c(C)c(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N4O2S/c1-7-10(12)14-8(2)15-11(7)13-5-9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeyYDHTWUCPJRFXFJ-UHFFFAOYSA-N
XLogP0.52
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80822882
4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80984875
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxypyridine-2,3-diamine
CID 113286528
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
2,5-dimethyl-4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80851915
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 81046988

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine (CID 80822733) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine is Cc1nc(N)c(C)c(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is YDHTWUCPJRFXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-7-10(12)14-8(2)15-11(7)13-5-9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 270.36 g/mol, XLogP of 0.52, 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)methyl]-2,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80822733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).