(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal

C16H24N6OS — CID 144752977

IUPAC(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal
SMILESC=N/C=C(/C=O)SCNc1cc(N2CCN(CC)CC2)nc(C)n1
InChIInChI=1S/C16H24N6OS/c1-4-21-5-7-22(8-6-21)16-9-15(19-13(2)20-16)18-12-24-14(11-23)10-17-3/h9-11H,3-8,12H2,1-2H3,(H,18,19,20)/b14-10-
InChIKeyHXQIICVVWYBUDH-UVTDQMKNSA-N
MW348.48 g/mol
LogP1.77
Rot. Bonds8

About (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal

(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal (PubChem CID 144752977) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal
PubChem CID144752977
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal
SMILESC=N/C=C(/C=O)SCNc1cc(N2CCN(CC)CC2)nc(C)n1
InChIInChI=1S/C16H24N6OS/c1-4-21-5-7-22(8-6-21)16-9-15(19-13(2)20-16)18-12-24-14(11-23)10-17-3/h9-11H,3-8,12H2,1-2H3,(H,18,19,20)/b14-10-
InChIKeyHXQIICVVWYBUDH-UVTDQMKNSA-N
XLogP1.77
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112870514
4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112870818
N-(2-chloro-6-methylphenyl)formamide;2-methyl-N-[[(Z)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethyl]-6-piperazin-1-ylpyrimidin-4-amine
CID 143294130
(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline
CID 171794768
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide
CID 146564203
N-(4-bromo-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870959
1-[4-[2-methyl-6-(propylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 80767201
6-(4-ethylpiperazin-1-yl)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 112870842
6-(4-ethylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360588
6-(4-ethylpiperazin-1-yl)-2-methyl-N,N-dipropylpyrimidin-4-amine
CID 112870879
2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 80803337

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal?
The IUPAC name of (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal (CID 144752977) is (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal.
What is the SMILES notation for (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal?
The canonical SMILES for (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal is C=N/C=C(/C=O)SCNc1cc(N2CCN(CC)CC2)nc(C)n1.
What is the InChIKey of (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal?
The InChIKey is HXQIICVVWYBUDH-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-4-21-5-7-22(8-6-21)16-9-15(19-13(2)20-16)18-12-24-14(11-23)10-17-3/h9-11H,3-8,12H2,1-2H3,(H,18,19,20)/b14-10-.
What are the key properties of (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal?
(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal has a molecular weight of 348.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal is sourced from PubChem (CID 144752977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).