4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine

C10H16N4O2S — CID 80839228

IUPAC4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16N4O2S/c1-11-10-12-5-4-9(14-10)13-8-3-2-6-17(15,16)7-8/h4-5,8H,2-3,6-7H2,1H3,(H2,11,12,13,14)
InChIKeyOEXWQHGCAJHKDH-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.51
Rot. Bonds3

About 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine

4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80839228) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80839228
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16N4O2S/c1-11-10-12-5-4-9(14-10)13-8-3-2-6-17(15,16)7-8/h4-5,8H,2-3,6-7H2,1H3,(H2,11,12,13,14)
InChIKeyOEXWQHGCAJHKDH-UHFFFAOYSA-N
XLogP0.51
TPSA83.98 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 ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63963890
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
4-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563890
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884026
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 80839228) is 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine is CNc1nccc(NC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is OEXWQHGCAJHKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-11-10-12-5-4-9(14-10)13-8-3-2-6-17(15,16)7-8/h4-5,8H,2-3,6-7H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.51, 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-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80839228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).