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

C14H23N3S2 — CID 115388779

IUPACN-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1nccc(CNC(C)C)n1
InChIInChI=1S/C14H23N3S2/c1-4-12-13(19-8-7-18-12)14-15-6-5-11(17-14)9-16-10(2)3/h5-6,10,12-13,16H,4,7-9H2,1-3H3
InChIKeyXUANVVOLVRFVRX-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.27
Rot. Bonds5

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

N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 115388779) 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-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
PubChem CID115388779
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC NameN-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1nccc(CNC(C)C)n1
InChIInChI=1S/C14H23N3S2/c1-4-12-13(19-8-7-18-12)14-15-6-5-11(17-14)9-16-10(2)3/h5-6,10,12-13,16H,4,7-9H2,1-3H3
InChIKeyXUANVVOLVRFVRX-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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine (CID 115388779) is N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine is CCC1SCCSC1c1nccc(CNC(C)C)n1.
What is the InChIKey of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is XUANVVOLVRFVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-4-12-13(19-8-7-18-12)14-15-6-5-11(17-14)9-16-10(2)3/h5-6,10,12-13,16H,4,7-9H2,1-3H3.
What are the key properties of N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-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-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 115388779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).