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

C10H16N4O2S — CID 80822562

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N4O2S/c1-7-4-13-10(11)14-9(7)12-5-8-2-3-17(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H3,11,12,13,14)
InChIKeyBFUCPIABABZOMO-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.21
Rot. Bonds3

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

4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 80822562) 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)methyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
PubChem CID80822562
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N4O2S/c1-7-4-13-10(11)14-9(7)12-5-8-2-3-17(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H3,11,12,13,14)
InChIKeyBFUCPIABABZOMO-UHFFFAOYSA-N
XLogP0.21
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 80811968
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80822733
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
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
5-methyl-4-N-[(2-methylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 80815292
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80822882
5-methyl-4-N-(oxan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80815623

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine (CID 80822562) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is BFUCPIABABZOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-7-4-13-10(11)14-9(7)12-5-8-2-3-17(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H3,11,12,13,14).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.21, 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]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80822562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).