2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide

C11H18N4OS — CID 114234697

IUPAC2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1ncc(CNC)cn1
InChIInChI=1S/C11H18N4OS/c1-3-4-13-10(16)8-17-11-14-6-9(5-12-2)7-15-11/h6-7,12H,3-5,8H2,1-2H3,(H,13,16)
InChIKeyHSQOWLNWSDPEIU-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.81
Rot. Bonds7

About 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide

2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide (PubChem CID 114234697) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
PubChem CID114234697
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1ncc(CNC)cn1
InChIInChI=1S/C11H18N4OS/c1-3-4-13-10(16)8-17-11-14-6-9(5-12-2)7-15-11/h6-7,12H,3-5,8H2,1-2H3,(H,13,16)
InChIKeyHSQOWLNWSDPEIU-UHFFFAOYSA-N
XLogP0.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide (CID 114234697) is 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1ncc(CNC)cn1.
What is the InChIKey of 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
The InChIKey is HSQOWLNWSDPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-3-4-13-10(16)8-17-11-14-6-9(5-12-2)7-15-11/h6-7,12H,3-5,8H2,1-2H3,(H,13,16).
What are the key properties of 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide?
2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide has a molecular weight of 254.36 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 114234697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).