N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine

C14H25N3S — CID 102536055

IUPACN-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cnc(SCC)nc1
InChIInChI=1S/C14H25N3S/c1-3-5-6-7-8-9-15-10-13-11-16-14(17-12-13)18-4-2/h11-12,15H,3-10H2,1-2H3
InChIKeyPSNFVTDKMQZNNU-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.65
Rot. Bonds10

About N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine

N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine (PubChem CID 102536055) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine
PubChem CID102536055
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cnc(SCC)nc1
InChIInChI=1S/C14H25N3S/c1-3-5-6-7-8-9-15-10-13-11-16-14(17-12-13)18-4-2/h11-12,15H,3-10H2,1-2H3
InChIKeyPSNFVTDKMQZNNU-UHFFFAOYSA-N
XLogP3.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine?
The IUPAC name of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine (CID 102536055) is N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine?
The canonical SMILES for N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine is CCCCCCCNCc1cnc(SCC)nc1.
What is the InChIKey of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine?
The InChIKey is PSNFVTDKMQZNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-3-5-6-7-8-9-15-10-13-11-16-14(17-12-13)18-4-2/h11-12,15H,3-10H2,1-2H3.
What are the key properties of N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine?
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine is sourced from PubChem (CID 102536055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).