4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine

C12H16N4S3 — CID 103330218

IUPAC4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NCC2CSCCS2)c2ccsc2n1
InChIInChI=1S/C12H16N4S3/c1-13-12-15-10(9-2-3-19-11(9)16-12)14-6-8-7-17-4-5-18-8/h2-3,8H,4-7H2,1H3,(H2,13,14,15,16)
InChIKeyLGQNQJROPZWJMT-UHFFFAOYSA-N
MW312.49 g/mol
LogP2.99
Rot. Bonds4

About 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine

4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 103330218) has the molecular formula C12H16N4S3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID103330218
Molecular FormulaC12H16N4S3
Molecular Weight312.49 g/mol
Exact Mass312.05
IUPAC Name4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NCC2CSCCS2)c2ccsc2n1
InChIInChI=1S/C12H16N4S3/c1-13-12-15-10(9-2-3-19-11(9)16-12)14-6-8-7-17-4-5-18-8/h2-3,8H,4-7H2,1H3,(H2,13,14,15,16)
InChIKeyLGQNQJROPZWJMT-UHFFFAOYSA-N
XLogP2.99
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-methyl-4-N-(thiolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103329130
5-[[[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
CID 103328237
[2-[[[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol
CID 103328659
2-hydrazinyl-N-(thian-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 103334708
2-N-methyl-4-N-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103327381
3-[[[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106137981
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324409
2-(1,4-dithian-2-yl)-N-ethylthieno[2,3-d]pyrimidin-4-amine
CID 79966652
2-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 103326941
2-N-methyl-4-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103324522
4-[[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 106846941
2-N-methyl-4-N-(2-methylbutan-2-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323418

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine (CID 103330218) is 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine is CNc1nc(NCC2CSCCS2)c2ccsc2n1.
What is the InChIKey of 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is LGQNQJROPZWJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S3/c1-13-12-15-10(9-2-3-19-11(9)16-12)14-6-8-7-17-4-5-18-8/h2-3,8H,4-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine?
4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 312.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,4-dithian-2-ylmethyl)-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 103330218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).