2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol

C13H24N6OS — CID 106248906

IUPAC2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol
SMILESCNc1nc(NCC(C)(O)CSC)nc(N2CCCC2)n1
InChIInChI=1S/C13H24N6OS/c1-13(20,9-21-3)8-15-11-16-10(14-2)17-12(18-11)19-6-4-5-7-19/h20H,4-9H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyATYOWMKWZDKEOG-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.04
Rot. Bonds7

About 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol

2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol (PubChem CID 106248906) has the molecular formula C13H24N6OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol
PubChem CID106248906
Molecular FormulaC13H24N6OS
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol
SMILESCNc1nc(NCC(C)(O)CSC)nc(N2CCCC2)n1
InChIInChI=1S/C13H24N6OS/c1-13(20,9-21-3)8-15-11-16-10(14-2)17-12(18-11)19-6-4-5-7-19/h20H,4-9H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyATYOWMKWZDKEOG-UHFFFAOYSA-N
XLogP1.04
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol?
The IUPAC name of 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol (CID 106248906) is 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol is CNc1nc(NCC(C)(O)CSC)nc(N2CCCC2)n1.
What is the InChIKey of 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol?
The InChIKey is ATYOWMKWZDKEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6OS/c1-13(20,9-21-3)8-15-11-16-10(14-2)17-12(18-11)19-6-4-5-7-19/h20H,4-9H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol?
2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol has a molecular weight of 312.44 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106248906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).