N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine

C13H17N3S — CID 62757503

IUPACN-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Cc2cccs2)nc1
InChIInChI=1S/C13H17N3S/c1-2-5-14-8-11-9-15-13(16-10-11)7-12-4-3-6-17-12/h3-4,6,9-10,14H,2,5,7-8H2,1H3
InChIKeyRMGXOLFKBUDUNM-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.63
Rot. Bonds6

About N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 62757503) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
PubChem CID62757503
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Cc2cccs2)nc1
InChIInChI=1S/C13H17N3S/c1-2-5-14-8-11-9-15-13(16-10-11)7-12-4-3-6-17-12/h3-4,6,9-10,14H,2,5,7-8H2,1H3
InChIKeyRMGXOLFKBUDUNM-UHFFFAOYSA-N
XLogP2.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.63
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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Related Compounds

N-[(2-propylpyrimidin-5-yl)methyl]propan-1-amine
CID 62757310
N-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-5-yl]methyl]propan-1-amine
CID 62796209
N-[[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 62420227
N-[[2-(2-methylpropyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756597
N-[(2-methylpyrimidin-5-yl)methyl]propan-1-amine
CID 60976157
N-[[5-(2-thiophen-2-ylethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 79781683
5-(ethylaminomethyl)-N-methyl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 113388061
N-[(2-pyrimidin-2-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 62756954
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[[1-(1-thiophen-2-ylpropan-2-yl)imidazol-4-yl]methyl]propan-1-amine
CID 114204286
N-[[4-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368931
N-[[2-(propylsulfanylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 65129243

Frequently Asked Questions

What is the IUPAC name of N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine (CID 62757503) is N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(Cc2cccs2)nc1.
What is the InChIKey of N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is RMGXOLFKBUDUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-5-14-8-11-9-15-13(16-10-11)7-12-4-3-6-17-12/h3-4,6,9-10,14H,2,5,7-8H2,1H3.
What are the key properties of N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 247.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62757503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).