N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide

C11H19N5OS — CID 141218809

IUPACN-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCSc1ccnc(N)n1
InChIInChI=1S/C11H19N5OS/c1-13-5-2-3-9(17)14-7-8-18-10-4-6-15-11(12)16-10/h4,6,13H,2-3,5,7-8H2,1H3,(H,14,17)(H2,12,15,16)
InChIKeyMJNJQGMWQCLPJL-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.27
Rot. Bonds8

About N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide

N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide (PubChem CID 141218809) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide
PubChem CID141218809
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC NameN-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCSc1ccnc(N)n1
InChIInChI=1S/C11H19N5OS/c1-13-5-2-3-9(17)14-7-8-18-10-4-6-15-11(12)16-10/h4,6,13H,2-3,5,7-8H2,1H3,(H,14,17)(H2,12,15,16)
InChIKeyMJNJQGMWQCLPJL-UHFFFAOYSA-N
XLogP0.27
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(propan-2-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3691663
N-cyclopentyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 16318744
2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)propanamide
CID 3090179
N-(3-methylbutylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2474912
Ethanamine, 2,2'-(2,4-pyrimidinediylbis(thio))bis(N,N-diethyl-, dihydrochloride
CID 56778
2-[2-(Carbamoylmethylthio)pyrimidin-4-ylthio]acetamide
CID 24321009
3-Pyrimidin-2-ylsulfanylazepan-2-one
CID 42896551
N-[2-[6-(propan-2-ylamino)pyrimidin-4-yl]sulfanylethyl]acetamide
CID 172435656
N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylethyl]acetamide
CID 172438615
N-(2,2-dichloro-1-{[4-({2,2,2-trichloro-1-[(2,2-dimethylpropanoyl)amino]ethyl}sulfanyl)-2-pyrimidinyl]sulfanyl}vinyl)-2,2-dimethylpropanamide
CID 3111176
N-cyclopropyl-2-pyrimidin-2-ylsulfanylacetamide
CID 1084809
2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide
CID 2830407

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide (CID 141218809) is N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide is CNCCCC(=O)NCCSc1ccnc(N)n1.
What is the InChIKey of N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide?
The InChIKey is MJNJQGMWQCLPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-13-5-2-3-9(17)14-7-8-18-10-4-6-15-11(12)16-10/h4,6,13H,2-3,5,7-8H2,1H3,(H,14,17)(H2,12,15,16).
What are the key properties of N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide?
N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide has a molecular weight of 269.37 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminopyrimidin-4-yl)sulfanylethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 141218809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).