N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine

C11H17N3S2 — CID 79966084

IUPACN-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C2CSCCS2)nc1
InChIInChI=1S/C11H17N3S2/c1-2-12-5-9-6-13-11(14-7-9)10-8-15-3-4-16-10/h6-7,10,12H,2-5,8H2,1H3
InChIKeyZRBNJWSQFJNCRB-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.11
Rot. Bonds4

About N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine

N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine (PubChem CID 79966084) has the molecular formula C11H17N3S2 and a molecular weight of 255.41 g/mol. Its IUPAC name is N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine
PubChem CID79966084
Molecular FormulaC11H17N3S2
Molecular Weight255.41 g/mol
Exact Mass255.09
IUPAC NameN-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C2CSCCS2)nc1
InChIInChI=1S/C11H17N3S2/c1-2-12-5-9-6-13-11(14-7-9)10-8-15-3-4-16-10/h6-7,10,12H,2-5,8H2,1H3
InChIKeyZRBNJWSQFJNCRB-UHFFFAOYSA-N
XLogP2.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine (CID 79966084) is N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine is CCNCc1cnc(C2CSCCS2)nc1.
What is the InChIKey of N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
The InChIKey is ZRBNJWSQFJNCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S2/c1-2-12-5-9-6-13-11(14-7-9)10-8-15-3-4-16-10/h6-7,10,12H,2-5,8H2,1H3.
What are the key properties of N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine?
N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine has a molecular weight of 255.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-dithian-2-yl)pyrimidin-5-yl]methyl]ethanamine is sourced from PubChem (CID 79966084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).