[2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane

C20H27N5O2S — CID 142414074

IUPAC[2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCCC4)CC2)nc1
InChIInChI=1S/C20H27N5O2S/c1-15(17-6-5-16-4-3-11-27-19(16)12-17)24-7-9-25(10-8-24)20-22-13-18(14-23-20)28(2,21)26/h5-6,12-15,21H,3-4,7-11H2,1-2H3
InChIKeyNGLCBQNNGAXJAU-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.72
Rot. Bonds4

About [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane

[2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 142414074) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID142414074
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name[2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCCC4)CC2)nc1
InChIInChI=1S/C20H27N5O2S/c1-15(17-6-5-16-4-3-11-27-19(16)12-17)24-7-9-25(10-8-24)20-22-13-18(14-23-20)28(2,21)26/h5-6,12-15,21H,3-4,7-11H2,1-2H3
InChIKeyNGLCBQNNGAXJAU-UHFFFAOYSA-N
XLogP2.72
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (CID 142414074) is [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCCC4)CC2)nc1.
What is the InChIKey of [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is NGLCBQNNGAXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-15(17-6-5-16-4-3-11-27-19(16)12-17)24-7-9-25(10-8-24)20-22-13-18(14-23-20)28(2,21)26/h5-6,12-15,21H,3-4,7-11H2,1-2H3.
What are the key properties of [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
[2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 401.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(3,4-dihydro-2H-chromen-7-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 142414074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).