N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine

C13H21N3S2 — CID 113299857

IUPACN-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(C2SCCSC2C)n1
InChIInChI=1S/C13H21N3S2/c1-3-5-14-9-11-4-6-15-13(16-11)12-10(2)17-7-8-18-12/h4,6,10,12,14H,3,5,7-9H2,1-2H3
InChIKeyGCYVFNOXYNVQJB-UHFFFAOYSA-N
MW283.47 g/mol
LogP2.89
Rot. Bonds5

About N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 113299857) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID113299857
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC NameN-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(C2SCCSC2C)n1
InChIInChI=1S/C13H21N3S2/c1-3-5-14-9-11-4-6-15-13(16-11)12-10(2)17-7-8-18-12/h4,6,10,12,14H,3,5,7-9H2,1-2H3
InChIKeyGCYVFNOXYNVQJB-UHFFFAOYSA-N
XLogP2.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]ethanamine
CID 115388786
N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
CID 115388779
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N-[[2-(3,4-dihydro-2H-chromen-4-yl)pyrimidin-4-yl]methyl]propan-1-amine
CID 65404275
2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine
CID 115388842
N-[[2-(methoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62746833
N-[[2-(1-ethoxy-4-methylcyclohexyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 116778505
2-(3-methyl-1,4-dithian-2-yl)-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115388521
N-[[2-(1-methylpyrazol-3-yl)pyrimidin-4-yl]methyl]propan-1-amine
CID 65197789
N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propan-1-amine
CID 62747924
N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 114212057
N-[[2-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62747200

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine (CID 113299857) is N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(C2SCCSC2C)n1.
What is the InChIKey of N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is GCYVFNOXYNVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-3-5-14-9-11-4-6-15-13(16-11)12-10(2)17-7-8-18-12/h4,6,10,12,14H,3,5,7-9H2,1-2H3.
What are the key properties of N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 283.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 113299857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).