N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine

C14H23N3S2 — CID 115388808

IUPACN-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1ncc(CNC(C)C)cn1
InChIInChI=1S/C14H23N3S2/c1-4-12-13(19-6-5-18-12)14-16-8-11(9-17-14)7-15-10(2)3/h8-10,12-13,15H,4-7H2,1-3H3
InChIKeyPTCDHIRMTVHWPH-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.27
Rot. Bonds5

About N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine

N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 115388808) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID115388808
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC NameN-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1ncc(CNC(C)C)cn1
InChIInChI=1S/C14H23N3S2/c1-4-12-13(19-6-5-18-12)14-16-8-11(9-17-14)7-15-10(2)3/h8-10,12-13,15H,4-7H2,1-3H3
InChIKeyPTCDHIRMTVHWPH-UHFFFAOYSA-N
XLogP3.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
CID 115388779
N-[[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 113299783
N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114365340
1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 115388350
N-[(2-propan-2-ylpyrimidin-5-yl)methyl]propan-2-amine
CID 62757867
N-[(2-propylpyrimidin-5-yl)methyl]propan-2-amine
CID 62756774
[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 115385219
4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
CID 115385569
N-[[2-(1-adamantyl)pyrimidin-5-yl]methyl]propan-2-amine
CID 62797084
N-[[2-(1-methoxypropyl)pyrimidin-5-yl]methyl]propan-2-amine
CID 116731262
N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
CID 115388674
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine (CID 115388808) is N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine is CCC1SCCSC1c1ncc(CNC(C)C)cn1.
What is the InChIKey of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is PTCDHIRMTVHWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-4-12-13(19-6-5-18-12)14-16-8-11(9-17-14)7-15-10(2)3/h8-10,12-13,15H,4-7H2,1-3H3.
What are the key properties of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 297.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 115388808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).